[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-[1-(2-cyanoethyl)-3-indolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-[1-(2-cyanoethyl)indol-3-yl]-2-keto-ethyl] ester Formula: C20H14ClN3O5 MolecularWeight: 411.79526

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2CCC#N)C(=O)COC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2CCC#N)C(=O)COC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H14ClN3O5/c21-16-7-6-13(10-18(16)24(27)28)20(26)29-12-19(25)15-11-23(9-3-8-22)17-5-2-1-4-14(15)17/h1-2,4-7,10-11H,3,9,12H2