[2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C28H31N3O5 MolecularWeight: 489.56284

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C28H31N3O5/c1-20-16-24(21(2)30(20)18-22-10-6-5-7-11-22)27(32)19-36-28(33)23-12-13-25(26(17-23)31(34)35)29-14-8-3-4-9-15-29/h5-7,10-13,16-17H,3-4,8-9,14-15,18-19H2,1-2H3