1,4-dimethyl-3-nitro-5H-pyrido[4,3-b]indole

• ChemBase ID: 175209
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1cc2c(cc1)c1c(c(c(nc1C)[N+](=O)[O-])C)[nH]2
• Canonical SMILES: [O-][N+](=O)c1nc(C)c2c(c1C)[nH]c1c2cccc1
• InChI: InChI=1S/C13H11N3O2/c1-7-12-11(8(2)14-13(7)16(17)18)9-5-3-4-6-10(9)15-12/h3-6,15H,1-2H3
• InChIKey: XZMBOBNKABMBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-3-nitro-5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 1,4-dimethyl-3-nitro-5H-pyrido[4,3-b]indole
• Synonyms: Nitro-TRP-P-1; 3-Nitro-1,4-dimethyl-5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164231119
• PubChem CID: 71751050

CALCULATED PROPERTIES

• Acid pKa: 13.01855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0524406
• LogD (pH = 7.4): 3.0524457
• Log P: 3.0524466
• Molar Refractivity: 68.5862 cm^3
• Polarizability: 27.560133 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493780

A highly mutagenic metabolite of 3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole (A607500).