1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-phenylbutan-1-one

• ChemBase ID: 220883
• Molecular Formular: C21H21BrN2O
• Molecular Mass: 397.30824
• Monoisotopic Mass: 396.0837253
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)CCCc1ccccc1
• InChI: InChI=1S/C21H21BrN2O/c22-18-10-5-9-16-17-14-24(13-12-19(17)23-21(16)18)20(25)11-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-10,23H,4,8,11-14H2
• InChIKey: LLYGJTKJVTUZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-phenylbutan-1-one
• IUPAC Traditional name: 1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-phenylbutan-1-one

Database IDs

• PubChem SID: 164276793
• PubChem CID: 42506968

CALCULATED PROPERTIES

• Acid pKa: 14.60233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4637165
• LogD (pH = 7.4): 4.463717
• Log P: 4.463717
• Molar Refractivity: 104.8026 cm^3
• Polarizability: 41.14698 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds