2-benzoyl-6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 221186
• Molecular Formular: C18H15BrN2O
• Molecular Mass: 355.2285
• Monoisotopic Mass: 354.03677511
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)c1ccccc1
• InChI: InChI=1S/C18H15BrN2O/c19-15-8-4-7-13-14-11-21(10-9-16(14)20-17(13)15)18(22)12-5-2-1-3-6-12/h1-8,20H,9-11H2
• InChIKey: QVEIWXGPXWKOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277096
• PubChem CID: 42507315

CALCULATED PROPERTIES

• Acid pKa: 14.602184
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5944138
• LogD (pH = 7.4): 3.594414
• Log P: 3.5944142
• Molar Refractivity: 91.5492 cm^3
• Polarizability: 35.419533 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds