1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 667220
• Molecular Formular: C24H20FN3OS
• Molecular Mass: 417.4985032
• Monoisotopic Mass: 417.1311115
• SMILES: c12C(N(C(=O)CSc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CSc1ccccn1
• InChI: InChI=1S/C24H20FN3OS/c25-19-9-3-1-8-18(19)24-23-17(16-7-2-4-10-20(16)27-23)12-14-28(24)22(29)15-30-21-11-5-6-13-26-21/h1-11,13,24,27H,12,14-15H2
• InChIKey: PVTHGVKIOUEMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 1-(2-fluorophenyl)-2-[(2-pyridinylthio)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 4.04
• LOG S: -6.72
• Polar Surface Area: 48.99 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.177796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4925265
• LogD (pH = 7.4): 4.495338
• Log P: 4.4953737
• Molar Refractivity: 118.2067 cm^3
• Polarizability: 46.2134 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4