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

• ChemBase ID: 225453
• Molecular Formular: C21H18BrN3O
• Molecular Mass: 408.29112
• Monoisotopic Mass: 407.06332421
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)c1cc3c(n(cc3)C)cc1)C2
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C21H18BrN3O/c1-24-9-7-13-11-14(5-6-19(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: UEMGLIFSVAKYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281363
• PubChem CID: 56763654

CALCULATED PROPERTIES

• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 42.363068 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds