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

• ChemBase ID: 772041
• Molecular Formular: C20H26N2OS
• Molecular Mass: 342.49824
• Monoisotopic Mass: 342.17658446
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H26N2OS/c1-24-13-18(23)22-12-11-16-15-9-5-6-10-17(15)21-19(16)20(22)14-7-3-2-4-8-14/h5-6,9-10,14,20-21H,2-4,7-8,11-13H2,1H3
• InChIKey: DDIXUGOQDXJPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(methylsulfanyl)ethanone
• Synonyms: 1-cyclohexyl-2-[(methylthio)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284551
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9878135
• LogD (pH = 7.4): 3.9878135
• Log P: 3.9878135
• Molar Refractivity: 101.0409 cm^3
• Polarizability: 40.472553 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.21
• LOG S: -5.45
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2