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

• ChemBase ID: 221072
• Molecular Formular: C20H16BrN3O
• Molecular Mass: 394.26454
• Monoisotopic Mass: 393.04767415
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)c1[nH]c3c(c1)cccc3)C2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C20H16BrN3O/c21-15-6-3-5-13-14-11-24(9-8-17(14)23-19(13)15)20(25)18-10-12-4-1-2-7-16(12)22-18/h1-7,10,22-23H,8-9,11H2
• InChIKey: RVADZTOWYIZDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276982
• PubChem CID: 42507196

CALCULATED PROPERTIES

• Acid pKa: 12.319665
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.613177
• LogD (pH = 7.4): 3.6131728
• Log P: 3.6131773
• Molar Refractivity: 102.5132 cm^3
• Polarizability: 40.610443 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds