2,2,2-trifluoro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 187528
• Molecular Formular: C13H11F3N2O
• Molecular Mass: 268.2344496
• Monoisotopic Mass: 268.08234764
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C(F)(F)F)C1
• Canonical SMILES: O=C(C(F)(F)F)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)12(19)18-6-5-11-9(7-18)8-3-1-2-4-10(8)17-11/h1-4,17H,5-7H2
• InChIKey: RLCXDXCCNYCGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164243438
• PubChem CID: 933436

CALCULATED PROPERTIES

• Acid pKa: 15.514189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1038158
• LogD (pH = 7.4): 2.1038158
• Log P: 2.1038158
• Molar Refractivity: 64.2661 cm^3
• Polarizability: 24.426212 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