2-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 789791
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H21N3O3/c29-23(14-16-8-9-21-22(13-16)31-15-30-21)28-12-10-18-17-5-1-2-6-19(17)27-24(18)25(28)20-7-3-4-11-26-20/h1-9,11,13,25,27H,10,12,14-15H2
• InChIKey: UMTLYLDIYPUOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-(1,3-benzodioxol-5-ylacetyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1441765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4525092
• LogD (pH = 7.4): 3.4579213
• Log P: 3.4579906
• Molar Refractivity: 115.3131 cm^3
• Polarizability: 45.965897 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -5.49
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3