[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxo-ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(1-oxido-2-pyridin-1-iumyl)thio]acetic acid [2-[1-(2-cyanoethyl)-3-indolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(1-oxidopyridin-1-ium-2-yl)thio]acetic acid [2-[1-(2-cyanoethyl)indol-3-yl]-2-keto-ethyl] ester Formula: C20H17N3O4S MolecularWeight: 395.43168

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2CCC#N)C(=O)COC(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2CCC#N)C(=O)COC(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C20H17N3O4S/c21-9-5-10-22-12-16(15-6-1-2-7-17(15)22)18(24)13-27-20(25)14-28-19-8-3-4-11-23(19)26/h1-4,6-8,11-12H,5,10,13-14H2