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

• ChemBase ID: 360570
• Molecular Formular: C24H20ClN3OS
• Molecular Mass: 433.9531
• Monoisotopic Mass: 433.10156096
• SMILES: c12C(N(C(=O)CSc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1)CSc1ccccn1
• InChI: InChI=1S/C24H20ClN3OS/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: RCKJLHNXKGEFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9538693
• LogD (pH = 7.4): 4.956681
• Log P: 4.9567165
• Molar Refractivity: 122.7951 cm^3
• Polarizability: 48.43923 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.61
• LOG S: -7.02
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4