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

• ChemBase ID: 221219
• Molecular Formular: C15H17BrN2O
• Molecular Mass: 321.21228
• Monoisotopic Mass: 320.05242517
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C15H17BrN2O/c1-2-4-14(19)18-8-7-13-11(9-18)10-5-3-6-12(16)15(10)17-13/h3,5-6,17H,2,4,7-9H2,1H3
• InChIKey: ALYDDHMNLUGRBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277129
• PubChem CID: 42507361

CALCULATED PROPERTIES

• Acid pKa: 14.60233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8853438
• LogD (pH = 7.4): 2.8853443
• Log P: 2.8853443
• Molar Refractivity: 80.1066 cm^3
• Polarizability: 31.586683 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds