4-[[5-carbamimidoyl-3-(phenylmethyl)indol-1-yl]methyl]-3-(2-carboxy-4-methoxy-phenyl)benzoic acid

Systemtic Name: 4-[[5-carbamimidoyl-3-(phenylmethyl)indol-1-yl]methyl]-3-(2-carboxy-4-methoxy-phenyl)benzoic acid Openeye Name: 4-[(3-benzyl-5-carbamimidoyl-indol-1-yl)methyl]-3-(2-carboxy-4-methoxy-phenyl)benzoic acid CAS Name: 4-[[5-carbamimidoyl-3-(phenylmethyl)-1-indolyl]methyl]-3-(2-carboxy-4-methoxyphenyl)benzoic acid IUPAC Name: 4-[(3-benzyl-5-carbamimidoylindol-1-yl)methyl]-3-(2-carboxy-4-methoxyphenyl)benzoic acid Traditional Name: 4-[(5-amidino-3-benzyl-indol-1-yl)methyl]-3-(2-carboxy-4-methoxy-phenyl)benzoic acid Formula: C32H27N3O5 MolecularWeight: 533.57388

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C2=C(C=CC(=C2)C(=O)O)CN3C=C(C4=C3C=CC(=C4)C(=N)N)CC5=CC=CC=C5)C(=O)O

Isomeric SMILES

COC1=CC(=C(C=C1)C2=C(C=CC(=C2)C(=O)O)CN3C=C(C4=C3C=CC(=C4)C(=N)N)CC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C32H27N3O5/c1-40-24-10-11-25(28(16-24)32(38)39)26-15-21(31(36)37)7-8-22(26)17-35-18-23(13-19-5-3-2-4-6-19)27-14-20(30(33)34)9-12-29(27)35/h2-12,14-16,18H,13,17H2,1H3,(H3,33,34)(H,36,37)(H,38,39)