for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC1=C(N(C2=C1C=C(C=C2)C(=O)NC(C)C3=CC=C(C=C3)C(C)(C)C)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O)C |
|---|---|
| IUPAC Name | 2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid |
| InChIKey | WKDKAVKAQXVFJV-DEOSSOPVSA-N |
| INCHI | 1S/C37H38N2O3/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1 |
| Isomeric SMILES | CC1=C(N(C2=C1C=C(C=C2)C(=O)N[C@@H](C)C3=CC=C(C=C3)C(C)(C)C)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O)C |
| PubChem CID | 53389250 |
| Molecular Weight | 558.71 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Indolecarboxamides and derivatives |
| Alternative Parents | Biphenyls and derivatives 3-methylindoles N-alkylindoles Benzoic acids Phenylpropanes Benzoyl derivatives Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Biphenyl - Indolecarboxamide derivative - 3-methylindole - N-alkylindole - 3-alkylindole - Benzoic acid or derivatives - Benzoic acid - Indole - Phenylpropane - Benzoyl - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole. |
| External Descriptors | Not available |
| Molecular Weight | 558.700 g/mol |
|---|---|
| XLogP3 | 8.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Exact Mass | 558.288 Da |
| Monoisotopic Mass | 558.288 Da |
| Topological Polar Surface Area | 71.300 Ų |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Complexity | 912.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
![2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid - CAS No(1415252-61-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/S/9/S931485.jpg)