2-[3-[(E)-3-[(4-bromanyl-2-methyl-phenyl)amino]-2-cyano-3-oxidanylidene-prop-1-enyl]indol-1-yl]ethanoic acid

Systemtic Name: 2-[3-[(E)-3-[(4-bromanyl-2-methyl-phenyl)amino]-2-cyano-3-oxidanylidene-prop-1-enyl]indol-1-yl]ethanoic acid Openeye Name: 2-[3-[(E)-3-(4-bromo-2-methyl-anilino)-2-cyano-3-oxo-prop-1-enyl]indol-1-yl]acetic acid CAS Name: 2-[3-[(E)-3-(4-bromo-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-1-indolyl]acetic acid IUPAC Name: 2-[3-[(E)-3-(4-bromo-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid Traditional Name: 2-[3-[(E)-3-(4-bromo-2-methyl-anilino)-2-cyano-3-keto-prop-1-enyl]indol-1-yl]acetic acid Formula: C21H16BrN3O3 MolecularWeight: 438.27404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)C(=CC2=CN(C3=CC=CC=C32)CC(=O)O)C#N

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)/C(=C/C2=CN(C3=CC=CC=C32)CC(=O)O)/C#N

InChI

InChI=1S/C21H16BrN3O3/c1-13-8-16(22)6-7-18(13)24-21(28)14(10-23)9-15-11-25(12-20(26)27)19-5-3-2-4-17(15)19/h2-9,11H,12H2,1H3,(H,24,28)(H,26,27)/b14-9+