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

• ChemBase ID: 225656
• Molecular Formular: C21H18BrN3O
• Molecular Mass: 408.29112
• Monoisotopic Mass: 407.06332421
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Br)CC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C21H18BrN3O/c1-24-11-16(13-5-2-3-8-19(13)24)21(26)25-10-9-18-15(12-25)14-6-4-7-17(22)20(14)23-18/h2-8,11,23H,9-10,12H2,1H3
• InChIKey: OPEXBDWESDECPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281566
• PubChem CID: 71753435

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: 42.370296 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