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

• ChemBase ID: 322088
• Molecular Formular: C24H23N3
• Molecular Mass: 353.45952
• Monoisotopic Mass: 353.18919775
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C24H23N3/c1-17-6-4-8-19(14-17)24-23-21(20-9-2-3-10-22(20)26-23)11-13-27(24)16-18-7-5-12-25-15-18/h2-10,12,14-15,24,26H,11,13,16H2,1H3
• InChIKey: IOBLQCWTUPAHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7508855
• LogD (pH = 7.4): 4.727894
• Log P: 4.7777567
• Molar Refractivity: 110.654 cm^3
• Polarizability: 43.804146 Å^3
• Polar Surface Area: 31.92 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: 4.58
• LOG S: -5.12
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3