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

• ChemBase ID: 524315
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C24H23N3O/c1-28-22-11-5-3-9-20(22)24-23-19(18-8-2-4-10-21(18)26-23)12-14-27(24)16-17-7-6-13-25-15-17/h2-11,13,15,24,26H,12,14,16H2,1H3
• InChIKey: BZMHXLYOSFWUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.573365
• LogD (pH = 7.4): 4.093657
• Log P: 4.1066637
• Molar Refractivity: 112.076 cm^3
• Polarizability: 44.502792 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -4.55
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3