2-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,6-dimethoxy-1-methyl-1H-indole

• ChemBase ID: 221469
• Molecular Formular: C23H22BrN3O3
• Molecular Mass: 468.34308
• Monoisotopic Mass: 467.08445358
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cccc3Br)CC1
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C23H22BrN3O3/c1-26-19-9-13(29-2)10-21(30-3)15(19)11-20(26)23(28)27-8-7-18-16(12-27)14-5-4-6-17(24)22(14)25-18/h4-6,9-11,25H,7-8,12H2,1-3H3
• InChIKey: LEZBTEOKJGKXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,6-dimethoxy-1-methyl-1H-indole
• IUPAC Traditional name: 2-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4,6-dimethoxy-1-methylindole

Database IDs

• PubChem SID: 164277379
• PubChem CID: 29147421

CALCULATED PROPERTIES

• Acid pKa: 14.602175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5215106
• LogD (pH = 7.4): 3.5215108
• Log P: 3.5215108
• Molar Refractivity: 120.3363 cm^3
• Polarizability: 47.430153 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds