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

• ChemBase ID: 225287
• Molecular Formular: C21H18BrN3O
• Molecular Mass: 408.29112
• Monoisotopic Mass: 407.06332421
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)c1cc3n(ccc3cc1)C)C2
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C21H18BrN3O/c1-24-9-7-13-5-6-14(11-19(13)24)21(26)25-10-8-18-16(12-25)15-3-2-4-17(22)20(15)23-18/h2-7,9,11,23H,8,10,12H2,1H3
• InChIKey: RXKOPTIWHBMZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281197
• PubChem CID: 56763501

CALCULATED PROPERTIES

• Acid pKa: 14.602184
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.916852
• LogD (pH = 7.4): 3.9168522
• Log P: 3.9168522
• Molar Refractivity: 107.5324 cm^3
• Polarizability: 42.36555 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds