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

• ChemBase ID: 502443
• Molecular Formular: C24H21N3OS
• Molecular Mass: 399.50804
• Monoisotopic Mass: 399.14053331
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CSc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CSc1ccccc1
• InChI: InChI=1S/C24H21N3OS/c28-22(16-29-17-8-2-1-3-9-17)27-15-13-19-18-10-4-5-11-20(18)26-23(19)24(27)21-12-6-7-14-25-21/h1-12,14,24,26H,13,15-16H2
• InChIKey: RXFGTKLHEFTBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9863942
• LogD (pH = 7.4): 3.991806
• Log P: 3.9918754
• Molar Refractivity: 117.2297 cm^3
• Polarizability: 46.597782 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: 3.31
• LOG S: -6.17
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4