3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-oxidanyl-2-oxidanylidene-ethyl]-1-(phenylmethyl)indole-5-carboxylic acid

Systemtic Name: 3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-oxidanyl-2-oxidanylidene-ethyl]-1-(phenylmethyl)indole-5-carboxylic acid Openeye Name: 1-benzyl-3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxy-2-oxo-ethyl]indole-5-carboxylic acid CAS Name: 3-[1-[4-(2-cyanoethyl)-1-piperazinyl]-2-hydroxy-2-oxoethyl]-1-(phenylmethyl)-5-indolecarboxylic acid IUPAC Name: 1-benzyl-3-[1-[4-(2-cyanoethyl)piperazin-1-yl]-2-hydroxy-2-oxoethyl]indole-5-carboxylic acid Traditional Name: 1-benzyl-3-[1-[4-(2-cyanoethyl)piperazino]-2-hydroxy-2-keto-ethyl]indole-5-carboxylic acid Formula: C25H26N4O4 MolecularWeight: 446.49834

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC#N)C(C2=CN(C3=C2C=C(C=C3)C(=O)O)CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1CN(CCN1CCC#N)C(C2=CN(C3=C2C=C(C=C3)C(=O)O)CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C25H26N4O4/c26-9-4-10-27-11-13-28(14-12-27)23(25(32)33)21-17-29(16-18-5-2-1-3-6-18)22-8-7-19(24(30)31)15-20(21)22/h1-3,5-8,15,17,23H,4,10-14,16H2,(H,30,31)(H,32,33)