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

• ChemBase ID: 378113
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: c12C(N(C(=O)CSC)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N2O3S/c1-26-18-10-6-8-16(22(18)27-2)21-20-15(11-12-24(21)19(25)13-28-3)14-7-4-5-9-17(14)23-20/h4-10,21,23H,11-13H2,1-3H3
• InChIKey: YRXLEFRGWBUVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2826607
• LogD (pH = 7.4): 3.2826607
• Log P: 3.2826607
• Molar Refractivity: 112.8349 cm^3
• Polarizability: 44.750538 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -5.49
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2