2-bromo-1-{2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl}propan-1-one

• ChemBase ID: 183171
• Molecular Formular: C16H21BrN2O
• Molecular Mass: 337.25474
• Monoisotopic Mass: 336.0837253
• SMILES: N1(C2C(c3c1ccc(c3)C)CN(CC2)C)C(=O)C(Br)C
• Canonical SMILES: CN1CCC2C(C1)c1cc(C)ccc1N2C(=O)C(Br)C
• InChI: InChI=1S/C16H21BrN2O/c1-10-4-5-14-12(8-10)13-9-18(3)7-6-15(13)19(14)16(20)11(2)17/h4-5,8,11,13,15H,6-7,9H2,1-3H3
• InChIKey: WHGSOHNKNMRDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-{2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl}propan-1-one
• IUPAC Traditional name: 2-bromo-1-{2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl}propan-1-one

Database IDs

• PubChem SID: 164239081
• PubChem CID: 3646399

CALCULATED PROPERTIES

• Acid pKa: 19.579346
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.15473074
• LogD (pH = 7.4): 1.6179068
• Log P: 2.5467348
• Molar Refractivity: 85.2132 cm^3
• Polarizability: 32.562428 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds