2-{2-[2-(methylsulfanyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase ID: 328630
• Molecular Formular: C24H21N3OS
• Molecular Mass: 399.50804
• Monoisotopic Mass: 399.14053331
• SMILES: N1(C(=O)c2c(SC)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H21N3OS/c1-29-21-12-5-3-9-18(21)24(28)27-15-13-17-16-8-2-4-10-19(16)26-22(17)23(27)20-11-6-7-14-25-20/h2-12,14,23,26H,13,15H2,1H3
• InChIKey: KLFWKYLFRJIJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(methylsulfanyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[2-(methylsulfanyl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 2-[2-(methylthio)benzoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4773316
• LogD (pH = 7.4): 4.4827394
• Log P: 4.482809
• Molar Refractivity: 118.2537 cm^3
• Polarizability: 46.373558 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.79
• LOG S: -6.52
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2