3-cyano-3-[[1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-3-yl]methyl]-4-oxidanylidene-4-phenylmethoxy-butanoate

Systemtic Name: 3-cyano-3-[[1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-3-yl]methyl]-4-oxidanylidene-4-phenylmethoxy-butanoate Openeye Name: 4-benzyloxy-3-[(1-tert-butoxycarbonyl-1-methyl-indol-1-ium-3-yl)methyl]-3-cyano-4-oxo-butanoate CAS Name: 3-cyano-3-[[1-methyl-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-indol-1-iumyl]methyl]-4-oxo-4-phenylmethoxybutanoate IUPAC Name: 3-cyano-3-[[1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-3-yl]methyl]-4-oxo-4-phenylmethoxybutanoate Traditional Name: 4-benzoxy-3-[(1-tert-butoxycarbonyl-1-methyl-indol-1-ium-3-yl)methyl]-3-cyano-4-keto-butyrate Formula: C27H28N2O6 MolecularWeight: 476.52102

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(C=C(C2=CC=CC=C21)CC(CC(=O)[O-])(C#N)C(=O)OCC3=CC=CC=C3)C

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(C=C(C2=CC=CC=C21)CC(CC(=O)[O-])(C#N)C(=O)OCC3=CC=CC=C3)C

InChI

InChI=1S/C27H28N2O6/c1-26(2,3)35-25(33)29(4)16-20(21-12-8-9-13-22(21)29)14-27(18-28,15-23(30)31)24(32)34-17-19-10-6-5-7-11-19/h5-13,16H,14-15,17H2,1-4H3