3-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenol

• ChemBase ID: 704960
• Molecular Formular: C24H23N3O
• Molecular Mass: 369.45892
• Monoisotopic Mass: 369.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N3O/c1-16-6-4-11-22(25-16)24-23-20(19-9-2-3-10-21(19)26-23)12-13-27(24)15-17-7-5-8-18(28)14-17/h2-11,14,24,26,28H,12-13,15H2,1H3
• InChIKey: JPWGXEVOALZQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenol
• IUPAC Traditional name: 3-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenol
• Synonyms: 3-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.147636
• LogD (pH = 7.4): 4.3188868
• Log P: 4.325801
• Molar Refractivity: 111.7381 cm^3
• Polarizability: 44.34816 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.91
• LOG S: -5.02
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3