2-methyl-4-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 561580
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H26N2O2/c1-23(2,27)12-10-16-6-5-7-17(14-16)22(26)25-13-11-19-18-8-3-4-9-20(18)24-21(19)15-25/h3-9,14,24,27H,10-13,15H2,1-2H3
• InChIKey: WPQYPZOSWSCFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-[3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)phenyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7173946
• LogD (pH = 7.4): 3.7173948
• Log P: 3.7173948
• Molar Refractivity: 109.0449 cm^3
• Polarizability: 42.528717 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: 2
• H Donor: 2
• Log P: 2.6
• LOG S: -4.06
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4