(phenylmethyl) 3-(1H-indol-3-yl)-2-nitro-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: (phenylmethyl) 3-(1H-indol-3-yl)-2-nitro-3-(phenylmethylsulfanyl)propanoate Openeye Name: benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitro-propanoate CAS Name: 3-(1H-indol-3-yl)-2-nitro-3-(phenylmethylthio)propanoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-benzylsulfanyl-3-(1H-indol-3-yl)-2-nitropropanoate Traditional Name: 3-(benzylthio)-3-(1H-indol-3-yl)-2-nitro-propionic acid benzyl ester Formula: C25H22N2O4S MolecularWeight: 446.51818

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C(C(C2=CNC3=CC=CC=C32)SCC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)C(C(C2=CNC3=CC=CC=C32)SCC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H22N2O4S/c28-25(31-16-18-9-3-1-4-10-18)23(27(29)30)24(32-17-19-11-5-2-6-12-19)21-15-26-22-14-8-7-13-20(21)22/h1-15,23-24,26H,16-17H2