1-(3-{[1-(3-hydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 826930
• Molecular Formular: C26H24N2O2
• Molecular Mass: 396.48096
• Monoisotopic Mass: 396.18377802
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H24N2O2/c1-17(29)19-7-4-6-18(14-19)16-28-13-12-23-22-10-2-3-11-24(22)27-25(23)26(28)20-8-5-9-21(30)15-20/h2-11,14-15,26-27,30H,12-13,16H2,1H3
• InChIKey: DLXBXZOVDQFKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[1-(3-hydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[1-(3-hydroxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5475683
• LogD (pH = 7.4): 4.7286816
• Log P: 4.7360897
• Molar Refractivity: 120.1534 cm^3
• Polarizability: 47.208305 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.35
• LOG S: -5.1
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4