3-[[2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[2-cyano-3-[1-(p-tolylmethyl)indol-3-yl]prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[2-cyano-3-[1-[(4-methylphenyl)methyl]-3-indolyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[2-cyano-3-[1-(4-methylbenzyl)indol-3-yl]acryloyl]amino]benzoic acid Formula: C27H21N3O3 MolecularWeight: 435.47394

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C=C(C#N)C(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C=C(C#N)C(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C27H21N3O3/c1-18-9-11-19(12-10-18)16-30-17-22(24-7-2-3-8-25(24)30)13-21(15-28)26(31)29-23-6-4-5-20(14-23)27(32)33/h2-14,17H,16H2,1H3,(H,29,31)(H,32,33)