[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1H-indol-3-yl)butanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1H-indol-3-yl)butanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-(1H-indol-3-yl)butanoate CAS Name: 4-(1H-indol-3-yl)butanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate Traditional Name: 4-(1H-indol-3-yl)butyric acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCCC2=CNC3=CC=CC=C32

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCCC2=CNC3=CC=CC=C32

InChI

InChI=1S/C22H21N3O3S/c1-15-11-17(29-14-23)9-10-19(15)25-21(26)13-28-22(27)8-4-5-16-12-24-20-7-3-2-6-18(16)20/h2-3,6-7,9-12,24H,4-5,8,13H2,1H3,(H,25,26)