GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
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Application Protocols
No tested application protocols (e.g., WB, IHC, IF, FC) are applicable to this small-molecule product, and none are provided in the Product Data. As a screening compound, protocol specifics will depend on the intended assay.
General small-molecule assay guidance:
Stock preparation: Dissolve in anhydrous DMSO to a convenient concentration (e.g., 10–20 mM), vortex/sonicate briefly, and verify complete dissolution by visual inspection. Label with concentration, date, and lot.
Plate handling: Use low-bind polypropylene plates/tubes for hydrophobic compounds. Pre-wet tips with DMSO before serial dilutions to improve accuracy.
Assay dosing: Normalize final vehicle concentration (commonly ≤0.5–1% DMSO). Include vehicle-only controls and, if available, a reference inhibitor/agonist.
Data quality: Employ duplicate/triplicate wells, incorporate a dilution series spanning at least 6–8 points, and use orthogonal readouts to detect assay interference.
Note: The above are general practices and not item-specific specifications. Refer to your institutional SOPs and the SDS for safety considerations.
Biological Roles
Specific biological roles, targets, or pathways for IN-3 are not provided in the Product Data. As a Moligand™ screening compound, any biological activity is to be determined empirically in research settings.
General considerations for library compounds:
Such molecules may interact with proteins, nucleic acids, membranes, or enzymes depending on structure and physicochemical properties (lipophilicity, H-bond donors/acceptors, ionization state). Without a disclosed structure, predictions are speculative and not provided here.
If an internal target hypothesis exists (e.g., based on CAS or CID literature), validate with orthogonal assays and counter-screens to exclude assay artifacts (fluorescence interference, redox cycling, aggregation-mediated inhibition).
Early-stage annotations (hit/lead-like) should be treated as provisional until confirmed by dose–response, selectivity panels, and mechanistic studies (e.g., kinetic profiling, CETSA/thermal shift, SPR/MST/ITC binding).
Documentation and data management:
Record batch/lot, storage history, and freeze–thaw cycles alongside biological readouts to enable robust reproducibility assessments.
Where possible, determine kinetic/thermodynamic parameters (KD, kon/koff) and basic ADME traits (solubility, microsomal stability) to contextualize observed activity.
Note: No therapeutic or clinical claims are made for this product. It is supplied strictly for research use only.
Buffer Applications
IN-3 is a discrete small molecule, not a buffering agent. Therefore, buffer preparation and pH control are not typical application domains for this product.
Practical notes for assay buffers (general):
When dosing from DMSO or other organic stocks into aqueous buffers, maintain consistent vehicle percentage across controls and test conditions to avoid pH or ionic-strength artifacts.
If precipitation occurs upon dilution, adjust buffer composition (salt, pH, modest detergent) within assay-tolerated limits and re-evaluate solubility.
No item-specific pKa or buffering capacity data are provided; refer to CoA/Spec Sheet for any available physicochemical parameters relevant to buffer selection.
Green Alternatives
Because IN-3 is a discrete small molecule rather than a process solvent or reagent, “green alternatives” primarily concern the choice of handling solvents and workflows during screening, formulation, or purification.
Greener handling choices (general):
Prefer water-miscible, lower-toxicity cosolvents for delivery where assay-compatible (e.g., ethanol over DMF/NMP). Keep vehicle content minimal (≤0.5–1% v/v).
For preparative workups/purifications, consider EtOAc, 2-MeTHF, or IPA in place of chlorinated solvents where feasible, balancing solubility and selectivity.
Utilize miniaturized assays and microplate formats to reduce solvent and compound consumption.
Implement closed-well plate sealing to limit VOC emissions and moisture uptake for hygroscopic solvents (DMSO/DMF).
DMSO vs DMF: DMSO has lower volatility and is broadly assay-compatible; DMF may present higher toxicity concerns and is less preferred in bioassays.
MeCN vs CH2Cl2: MeCN offers better biodegradability profile and reduced chlorinated waste, though with different extraction/selectivity behavior.
Notes:
No item-specific environmental metrics (E-factors, solvent selection guides) are available for this SKU.
When scaling any synthesis of analogs, consult solvent selection guides (e.g., CHEM21, GSK, Pfizer/ACS) to choose greener eluents and reaction media consistent with target chemistry.
Pharmaceutical Uses
No pharmacopeial status or excipient role is provided for IN-3, and it is not offered for clinical or therapeutic use. This product is intended solely for research applications (screening, discovery chemistry).
Formulation context (research/lab scale):
For in vitro assays, compounds of this class are commonly formulated as DMSO stock solutions and diluted into assay media. Validate solvent tolerance for your specific biological system.
For exploratory in vivo research (where institutionally permitted), rigorous in-house qualification (identity, purity, endotoxin, residual solvent) and appropriate vehicles are essential; however, no recommendations are made here for this specific compound.
Regulatory note:
This product is not manufactured under GMP and has no stated compendial compliance (USP/EP/JP). Do not use for human or veterinary applications.
Item-specific details such as approved excipient uses, impurity limits, or pharmacopeial monographs are not available in the Product Data. Not specified for this item; refer to CoA/Spec Sheet if additional information becomes available.
Physical Properties
Item-specific physico-chemical specifications were not supplied. The following notes clarify what is and is not available for this SKU.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Solubility (water/organic): Not specified for this item; refer to CoA/Spec Sheet.
logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
pKa: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index/UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (literature/general):
Small-molecule screening compounds are commonly supplied as solids and are typically reconstituted in high-boiling polar aprotic solvents (e.g., DMSO) to prepare concentrated stocks (e.g., 10–50 mM), then diluted into assay buffers with attention to final cosolvent levels (≤0.5–1% v/v DMSO typical).
If the structure contains ionizable groups (acidic/basic), solubility may improve with pH adjustment or salt formation; however, do not assume without structural confirmation.
Recommendations:
Perform a small-scale solubility screen (DMSO → DMF → MeCN/EtOH → buffered aqueous) and document appearance (clear, hazy, precipitate) at target assay concentrations.
For quantitative needs (e.g., accurate dosing), determine concentration by weight-by-volume with analytical balance verification; where chromophores exist, UV-Vis quantification can be used after obtaining the molar absorptivity from literature or an experimentally recorded spectrum.
Quality and Grades
Grade/Purity (from Product Data): Moligand™. No numerical purity or analytical limits are specified in the provided data. Not specified for this item; refer to CoA/Spec Sheet.
About Moligand™ (general description):
Moligand™ denotes a screening-library grade suitable for discovery research, target validation, and early SAR exploration. Such materials are typically qualified for identity (e.g., LC–MS, 1H NMR) and purity appropriate for biochemical/biophysical screens.
Compared with analytical or pharma grades, screening-grade compounds prioritize breadth and chemical diversity; UV background, elemental impurities, and residual solvents are controlled to levels compatible with screening use, but they may not match HPLC/LC-MS solvent grades or GMP materials.
What to expect in documentation:
Identity confirmation: Usually by LC–MS and/or NMR (1H; sometimes 13C). Exact methods for this SKU are not specified here.
Purity reporting: Often by HPLC/UPLC area%; actual threshold and chromatography conditions are item-specific. Not specified for this item; refer to CoA/Spec Sheet.
Residual solvents/water, stabilizers, inorganic impurities: Not specified for this item; refer to CoA/Spec Sheet.
User guidance:
For quantitative biophysics/enzymology, verify purity and identity in-house if your assay sensitivity is high (e.g., ITC, SPR, CD). Consider re-purification if baseline separation from close impurities is required.
Record batch/lot numbers in screening databases to correlate activity with material provenance and facilitate hit confirmation/repurchase.
Reaction and Applications
Manufacturer application notes were not provided for this SKU beyond inclusion in a small-molecule/compound library. Accordingly, IN-3 is primarily positioned for discovery screening rather than use as a classical reagent or solvent.
Research applications (general for screening compounds):
Cell-based phenotypic assays: High-content imaging, reporter assays, and cytometric readouts, provided assay solvent and dosing are validated for this compound.
Hit validation and SAR: Structural modifications (if the scaffold is known) and analog acquisition can map activity cliffs; confirm reproducibility across lots and orthogonal assay formats.
Assay execution tips:
Prepare concentrated DMSO stocks (e.g., 10–20 mM) to minimize vehicle in assays; maintain consistent final DMSO across controls and test wells.
Employ serial dilutions (half-log or log) for preliminary IC50/EC50 estimates; include vehicle controls and, where available, a positive control ligand.
Monitor for compound interference (fluorescence quench/enhance, redox cycling, aggregation). Use counter-screens (e.g., detergent sensitivity, orthogonal readouts) to deconvolute artifacts.
Note: Without a disclosed structure or target, specific mechanism-of-action or pathway annotations cannot be provided for IN-3; users should consult internal records, the CoA/Spec Sheet, or literature linked to CAS 255863-81-1 / CID 10231401.
Reaction Conditions
This product is not positioned as a reagent, and no structure-specific reaction conditions are provided in the Product Data. Consequently, prescriptive conditions (solvent, temperature, catalysts, yields) for transformations involving IN-3 cannot be specified.
General guidance for handling during small-scale transformations or analog synthesis (literature/general):
When conducting derivatizations of screening compounds, begin with micro- to millimole scale and utilize informative reaction screens (e.g., automated HTE with varied bases/ligands/solvents) if the scaffold is sensitive.
Choose reaction media with attention to downstream purification and environmental profile (e.g., EtOAc, 2-MeTHF, MeCN). Avoid chlorinated solvents when feasible.
Monitor by LC–MS for rapid conversion readouts; use internal standards to quantify mass balance and detect degradation pathways.
For moisture/air-sensitive steps (e.g., metal-catalyzed couplings), employ dry glassware, inert atmosphere, and anhydrous solvents.
Because no item-specific reactivity data are provided, consult primary literature matching the confirmed structure (from CoA or CID) to select conditions with precedent. Validate on small scale before committing material.
Safety and Handling
Safety details specific to this item were not provided in the Product Data; treat as a research chemical of unknown acute toxicity and follow prudent lab practices. Always consult the product SDS for authoritative hazard information.
GHS classification: Not specified for this item; refer to SDS.
Signal word / H-statements / Pictograms: Not specified for this item; refer to SDS.
Storage conditions (from Product Data): Room temperature. Protect from moisture and direct light as a general precaution for screening compounds.
General handling guidance (good laboratory practice):
PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to minimize inhalation exposure to dust or solvent vapors.
Avoid: Contact with skin/eyes, ingestion, and inhalation of dust or aerosols. Prevent cross-contamination of screening libraries by using dedicated tools and antistatic measures for fine powders.
Spill response: For small spills, cover with inert absorbent (silica, vermiculite), collect, and dispose per institutional guidelines. Decontaminate area with suitable solvent/detergent, observing compatibility.
Incompatibilities (general): Strong oxidizers/reductants and reactive acids/bases may be incompatible depending on the specific functional groups (not specified here); segregate from reactive chemicals until structure-specific data are reviewed.
Peroxide/instability risks: Not specified for this item. If the structure contains ether/allylic functionalities, evaluate peroxide risk per standard lab policy.
First aid (overview): Move to fresh air if inhaled; rinse skin/eyes with water for 15 minutes if contacted; seek medical attention if symptoms persist. Provide the SDS to healthcare personnel.
Solvent Selection
No item-specific solubility data are provided. The following framework supports rapid solvent selection for small-molecule screening compounds like IN-3.
Primary stock solvent (general best-practice):
DMSO (anhydrous): First-line for 10–50 mM stocks. High polarity, broad solvency, compatibility with most biochemical assays at ≤0.5–1% v/v final.
Secondary/alternative solvents:
DMF or NMP: Useful when DMSO solubility is marginal; consider assay compatibility and cytotoxicity in cell-based setups.
Acetonitrile or ethanol: As co-solvents for aqueous delivery; volatility aids film-casting and rapid evaporation for coating or dry-down steps.
2-MeTHF/EtOAc/IPA: For workup/crystallization during in-house re-purification; assay stocks typically revert to DMSO.
Aqueous compatibility:
Titrate compound stock into buffered solutions at low final DMSO (≤1% v/v). Observe for precipitation over 1–24 h. If unstable, consider surfactants (e.g., 0.01% Tween-20) only if assay-tolerated.
DMF: similar solvency; higher hygroscopicity; sometimes greater assay interference.
MeCN/EtOH: lower solvency for highly lipophilic scaffolds; faster evaporation; convenient for LC-sample prep.
Practical tips:
Warm (25–40°C) and vortex/sonicate to aid dissolution; avoid prolonged heating.
Filter 0.2 µm PTFE/nylon if particulate persists; confirm concentration by weight and, where possible, UV-Vis after extinction coefficient determination.
Storage and Reconstitution
Storage condition (from Product Data): Room temperature. As a general precaution, store in a tightly closed container, desiccated, and protected from light. Avoid humid environments, especially if opening/closing frequently.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General reconstitution guidance (for screening compounds; literature/general):
Solvent: Use anhydrous DMSO to prepare concentrated stock solutions (typical 10–50 mM). If solubility is limited, consider DMF or a DMSO:EtOH mixture; confirm assay compatibility.
Procedure: Allow vial to equilibrate to room temperature before opening to minimize condensation. Weigh accurately, add measured solvent volume, vortex, and sonicate briefly if needed. Avoid prolonged heating.
Aliquoting: Dispense into single-use aliquots (e.g., 10–100 µL) in low-bind tubes or 96/384-well source plates to minimize freeze–thaw and headspace moisture ingress.
Storage of solutions: Store DMSO stocks at −20 to −80°C for long-term stability when possible; minimize light exposure. Track freeze–thaw cycles; discard if precipitation, discoloration, or activity drift is observed.
Item-specific stability (light, air, hydrolysis, peroxide formation) and solution shelf-life are not provided: Not specified for this item; refer to CoA/Spec Sheet and verify empirically on a small scale before critical studies.
Structure and Identity
Brief overview: IN-3 (SKU I611050) is listed in our small-molecule library category (Moligand™ grade). Item-specific structural identifiers are only partially provided in the Product Data.
Product name: IN-3
CAS: 255863-81-1
PubChem CID: 10231401
InChIKey (as provided): 101719
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general context):
No explicit 2D structure was provided in the Product Data. Many Moligand™ library members are heteroaromatic or polyfunctional scaffolds designed for target engagement screening; however, the exact ring systems and functional groups for IN-3 are not specified here.
Without a provided SMILES/InChI, stereochemistry, ring count, and functional-group annotations cannot be detailed for this specific item.
Notes for users:
If you require exact structural information (2D depiction, stereochemistry, and canonical SMILES), please consult the Certificate of Analysis (CoA), Spec Sheet, or the PubChem entry for CID 10231401 to confirm identity prior to experimental use.
Always cross-check the CAS and any registry identifiers against your internal database to ensure you are sourcing the intended screening compound variant.
Synthetic Utility
IN-3 is supplied as a screening-library small molecule rather than a general synthetic reagent. Without a disclosed structure, specific reactivity patterns, protecting-group strategies, or named-reaction participation cannot be detailed for this exact item.
General context for library compound utility:
If you possess the structure (e.g., via CID 10231401), IN-3 may serve as a scaffold for SAR. Common diversification tactics include late-stage functionalization (C–H activation, halogenation/mini-Suzuki couplings), amide couplings, and heterocycle annulations, subject to the scaffold’s functional handles.
For analog expansion, consider parallel synthesis under standardized conditions to vary polarity, sterics, and HBA/HBD counts systematically.
Analytical support:
Confirm identity and purity by LC–MS and 1H NMR after any derivatization; where stereocenters exist, chiral HPLC or VCD may be required.
For structure-bearing chromophores, HPLC-UV methods can be rapidly developed; otherwise, MS-based detection or ELSD may be preferable.
Caveat:
As no functional groups are provided in the Product Data, the above constitutes general guidance only. For concrete synthetic planning, obtain the exact structure from the CoA/Spec Sheet or validated databases corresponding to CAS 255863-81-1 / CID 10231401.
Target Specificity
No target, epitope, or binding specificity is provided for IN-3 in the Product Data. This SKU is classified as a small molecule within a screening library (Moligand™ grade), not as an antibody, protein, or nucleic-acid probe.
Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet and primary literature tied to CAS 255863-81-1 / CID 10231401.
Selectivity profile / off-targets: Not specified for this item; to be determined empirically via panel screening where relevant.
Recommendation:
If a putative target is hypothesized, pursue orthogonal validation (e.g., enzymology with kinetic analysis, binding biophysics, CETSA/thermal shift, genetic knockdown/overexpression controls) and benchmark against known tool compounds.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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