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

Systemtic Name: 3-[[2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]-3-indolyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[2-cyano-3-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[2-cyano-3-[2-methyl-1-(4-nitrobenzyl)indol-3-yl]acryloyl]amino]benzoic acid Formula: C27H20N4O5 MolecularWeight: 480.4715

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1CC3=CC=C(C=C3)[N+](=O)[O-])C=C(C#N)C(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1CC3=CC=C(C=C3)[N+](=O)[O-])C=C(C#N)C(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C27H20N4O5/c1-17-24(14-20(15-28)26(32)29-21-6-4-5-19(13-21)27(33)34)23-7-2-3-8-25(23)30(17)16-18-9-11-22(12-10-18)31(35)36/h2-14H,16H2,1H3,(H,29,32)(H,33,34)