3-(2-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol

• ChemBase ID: 510282
• Molecular Formular: C29H28N2O2
• Molecular Mass: 436.54482
• Monoisotopic Mass: 436.21507815
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H28N2O2/c1-29(2,33)16-14-20-10-12-21(13-11-20)19-31-17-15-25-24-8-3-4-9-26(24)30-27(25)28(31)22-6-5-7-23(32)18-22/h3-13,18,28,30,32-33H,15,17,19H2,1-2H3
• InChIKey: ZHFAJQYSASOATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC Traditional name: 3-(2-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• Synonyms: 3-{2-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38639
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.8421044
• LogD (pH = 7.4): 5.553625
• Log P: 5.582088
• Molar Refractivity: 131.2554 cm^3
• Polarizability: 52.203945 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.43
• LOG S: -6.71
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 5