3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)pyridine

• ChemBase ID: 450812
• Molecular Formular: C18H16ClN3OS
• Molecular Mass: 357.85714
• Monoisotopic Mass: 357.07026083
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(nccc1)SC)C2
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H16ClN3OS/c1-24-17-12(5-3-8-20-17)18(23)22-9-7-15-13(10-22)11-4-2-6-14(19)16(11)21-15/h2-6,8,21H,7,9-10H2,1H3
• InChIKey: NDBYEOSVEAAATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-(methylsulfanyl)pyridine
• Synonyms: 6-chloro-2-{[2-(methylthio)-3-pyridinyl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4344337
• LogD (pH = 7.4): 3.434705
• Log P: 3.4347084
• Molar Refractivity: 99.6467 cm^3
• Polarizability: 38.636036 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.37
• LOG S: -4.69
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2