2,4-bis[1-[(4-chlorophenyl)methyl]-2-methyl-5-nitro-indol-3-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: 2,4-bis[1-[(4-chlorophenyl)methyl]-2-methyl-5-nitro-indol-3-yl]-4-oxidanylidene-butanoic acid Openeye Name: 2,4-bis[1-[(4-chlorophenyl)methyl]-2-methyl-5-nitro-indol-3-yl]-4-oxo-butanoic acid CAS Name: 2,4-bis[1-[(4-chlorophenyl)methyl]-2-methyl-5-nitro-3-indolyl]-4-oxobutanoic acid IUPAC Name: 2,4-bis[1-[(4-chlorophenyl)methyl]-2-methyl-5-nitroindol-3-yl]-4-oxobutanoic acid Traditional Name: 2,4-bis[1-(4-chlorobenzyl)-2-methyl-5-nitro-indol-3-yl]-4-keto-butyric acid Formula: C36H28Cl2N4O7 MolecularWeight: 699.53612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)[N+](=O)[O-])C(CC(=O)C4=C(N(C5=C4C=C(C=C5)[N+](=O)[O-])CC6=CC=C(C=C6)Cl)C)C(=O)O

Isomeric SMILES

CC1=C(C2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)[N+](=O)[O-])C(CC(=O)C4=C(N(C5=C4C=C(C=C5)[N+](=O)[O-])CC6=CC=C(C=C6)Cl)C)C(=O)O

InChI

InChI=1S/C36H28Cl2N4O7/c1-20-34(28-15-26(41(46)47)11-13-31(28)39(20)18-22-3-7-24(37)8-4-22)30(36(44)45)17-33(43)35-21(2)40(19-23-5-9-25(38)10-6-23)32-14-12-27(42(48)49)16-29(32)35/h3-16,30H,17-19H2,1-2H3,(H,44,45)