3-(methylsulfanyl)-1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase ID: 357645
• Molecular Formular: C22H21F3N2OS
• Molecular Mass: 418.4751496
• Monoisotopic Mass: 418.13266896
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21F3N2OS/c1-29-12-10-19(28)27-11-9-17-16-7-2-3-8-18(16)26-20(17)21(27)14-5-4-6-15(13-14)22(23,24)25/h2-8,13,21,26H,9-12H2,1H3
• InChIKey: HQRFHDYHMSUFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• Synonyms: 2-[3-(methylthio)propanoyl]-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9204206
• LogD (pH = 7.4): 4.9204206
• Log P: 4.9204206
• Molar Refractivity: 110.4832 cm^3
• Polarizability: 42.462555 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.36
• LOG S: -7.04
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3