Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)N1CCc2c1ccc(c2)Oc1ncnc(c1)NC(=O)C |
|---|---|
| IUPAC Name | 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide |
| InChIKey | VQLNKQZLPGLOSI-UHFFFAOYSA-N |
| INCHI | 1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39) |
| Isomeric SMILES | CC(=O)NC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(CC3)C(=O)NC4=CC(=C(C=C4)CN5CCN(CC5)C)C(F)(F)F |
| PubChem CID | 59596344 |
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 | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indolecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolecarboxylic acids and derivatives |
| Alternative Parents | Diarylethers Trifluoromethylbenzenes N-phenylureas N-acetylarylamines Benzylamines Phenol ethers Phenylmethylamines N-methylpiperazines Aralkylamines Imidolactams Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Trialkylamines Ureas Amino acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid derivative - Diaryl ether - Trifluoromethylbenzene - N-phenylurea - N-acetylarylamine - Benzylamine - Phenol ether - Phenylmethylamine - N-arylamide - Aralkylamine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyrimidine - Imidolactam - Benzenoid - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Urea - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Alkyl fluoride - Organic oxide - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
| External Descriptors | Not available |
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| Molecular Weight | 569.600 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 6 |
| Exact Mass | 569.236 Da |
| Monoisotopic Mass | 569.236 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 904.000 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →
