[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [2-[1-(2-cyanoethyl)-3-indolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-[1-(2-cyanoethyl)indol-3-yl]-2-keto-ethyl] ester Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)C2=CN(C3=CC=CC=C32)CCC#N

Isomeric SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)C2=CN(C3=CC=CC=C32)CCC#N

InChI

InChI=1S/C20H23N3O5S/c1-29(26,27)23-11-7-15(8-12-23)20(25)28-14-19(24)17-13-22(10-4-9-21)18-6-3-2-5-16(17)18/h2-3,5-6,13,15H,4,7-8,10-12,14H2,1H3