≥96% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
DIM-C-pPhCO2Me DIM-C-pPhCO2Me is a nuclear receptor 4A1 (NR4A1)(Nur77) antagonist with antineoplastic activity.
Targets
Nur77
| Pubchem Sid | 504767921 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504767921 |
| Canonical Smiles | COC(=O)C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 |
| IUPAC Name | methyl 4-[bis(1H-indol-3-yl)methyl]benzoate |
| InChIKey | BBAOKSZCULLDIW-UHFFFAOYSA-N |
| INCHI | 1S/C25H20N2O2/c1-29-25(28)17-12-10-16(11-13-17)24(20-14-26-22-8-4-2-6-18(20)22)21-15-27-23-9-5-3-7-19(21)23/h2-15,24,26-27H,1H3 |
| Isomeric SMILES | COC(=O)C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 |
| Molecular Weight | 380.44 |
| Reaxy-Rn | 24582592 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24582592&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | Benzoic acid esters 3-alkylindoles Benzoyl derivatives Substituted pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | P-cymene - Aromatic monoterpenoid - Benzoate ester - 3-alkylindole - Benzoic acid or derivatives - Indole - Indole or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
| External Descriptors | Not available |
| Solubility | Solubility (25°C) In vitro DMSO: 76 mg/mL (199.76 mM); Ethanol: 38 mg/mL (99.88 mM); Water: Insoluble; |
|---|---|
| Molecular Weight | 380.400 g/mol |
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 380.152 Da |
| Monoisotopic Mass | 380.152 Da |
| Topological Polar Surface Area | 57.900 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 541.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
G2226530