2-[3-[(E)-2-cyano-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-enyl]indol-1-yl]ethanoic acid

Systemtic Name: 2-[3-[(E)-2-cyano-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-enyl]indol-1-yl]ethanoic acid Openeye Name: 2-[3-[(E)-3-(benzylamino)-2-cyano-3-oxo-prop-1-enyl]indol-1-yl]acetic acid CAS Name: 2-[3-[(E)-2-cyano-3-oxo-3-[(phenylmethyl)amino]prop-1-enyl]-1-indolyl]acetic acid IUPAC Name: 2-[3-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid Traditional Name: 2-[3-[(E)-3-(benzylamino)-2-cyano-3-keto-prop-1-enyl]indol-1-yl]acetic acid Formula: C21H17N3O3 MolecularWeight: 359.37798

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=O)C(=CC2=CN(C3=CC=CC=C32)CC(=O)O)C#N

Isomeric SMILES

C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CN(C3=CC=CC=C32)CC(=O)O)/C#N

InChI

InChI=1S/C21H17N3O3/c22-11-16(21(27)23-12-15-6-2-1-3-7-15)10-17-13-24(14-20(25)26)19-9-5-4-8-18(17)19/h1-10,13H,12,14H2,(H,23,27)(H,25,26)/b16-10+