3-[[[1-[(3-carbamimidoylphenyl)methyl]-4-oxidanyl-indol-2-yl]carbonylamino]methyl]benzoic acid

Systemtic Name: 3-[[[1-[(3-carbamimidoylphenyl)methyl]-4-oxidanyl-indol-2-yl]carbonylamino]methyl]benzoic acid Openeye Name: 3-[[[1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-indole-2-carbonyl]amino]methyl]benzoic acid CAS Name: 3-[[[[1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-2-indolyl]-oxomethyl]amino]methyl]benzoic acid IUPAC Name: 3-[[[1-[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carbonyl]amino]methyl]benzoic acid Traditional Name: 3-[[[1-(3-amidinobenzyl)-4-hydroxy-indole-2-carbonyl]amino]methyl]benzoic acid Formula: C25H22N4O4 MolecularWeight: 442.46658

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CNC(=O)C2=CC3=C(N2CC4=CC=CC(=C4)C(=N)N)C=CC=C3O)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CNC(=O)C2=CC3=C(N2CC4=CC=CC(=C4)C(=N)N)C=CC=C3O)C(=O)O

InChI

InChI=1S/C25H22N4O4/c26-23(27)17-6-2-5-16(11-17)14-29-20-8-3-9-22(30)19(20)12-21(29)24(31)28-13-15-4-1-7-18(10-15)25(32)33/h1-12,30H,13-14H2,(H3,26,27)(H,28,31)(H,32,33)