2-chloro-1-[1-(trifluoromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 96463
• Molecular Formular: C14H12ClF3N2O
• Molecular Mass: 316.7060896
• Monoisotopic Mass: 316.05902535
• SMILES: N1(C(c2c(c3ccccc3[nH]2)CC1)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c(C1C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C14H12ClF3N2O/c15-7-11(21)20-6-5-9-8-3-1-2-4-10(8)19-12(9)13(20)14(16,17)18/h1-4,13,19H,5-7H2
• InChIKey: WCIRWWWNBGZXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(trifluoromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(trifluoromethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-chloro-1-[1-(trifluoromethyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethan-1-one

Database IDs

• MDL Number: MFCD01567091
• PubChem SID: 162083112
• PubChem CID: 621496

CALCULATED PROPERTIES

• Acid pKa: 15.081846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7523956
• LogD (pH = 7.4): 2.7523956
• Log P: 2.7523956
• Molar Refractivity: 73.019 cm^3
• Polarizability: 28.15472 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true