8-(trifluoromethoxy)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 123184
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: c12c([nH]c3c1cc(OC(F)(F)F)cc3)CCNC2
• Canonical SMILES: FC(Oc1ccc2c(c1)c1CNCCc1[nH]2)(F)F
• InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)18-7-1-2-10-8(5-7)9-6-16-4-3-11(9)17-10/h1-2,5,16-17H,3-4,6H2
• InChIKey: YMIMDJBSJBNETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethoxy)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-(trifluoromethoxy)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 162217537
• PubChem CID: 24278986

CALCULATED PROPERTIES

• Acid pKa: 16.037485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36450496
• LogD (pH = 7.4): 0.80533975
• Log P: 2.7926564
• Molar Refractivity: 56.7603 cm^3
• Polarizability: 23.484476 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true