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

• ChemBase ID: 695670
• Molecular Formular: C27H23FN2O3
• Molecular Mass: 442.4815232
• Monoisotopic Mass: 442.16927083
• SMILES: c12C(N(C(=O)CCc3cc4c(OCO4)cc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23FN2O3/c28-21-7-3-1-6-20(21)27-26-19(18-5-2-4-8-22(18)29-26)13-14-30(27)25(31)12-10-17-9-11-23-24(15-17)33-16-32-23/h1-9,11,15,27,29H,10,12-14,16H2
• InChIKey: SJNSMRYRSDYLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0292726
• LogD (pH = 7.4): 5.0292726
• Log P: 5.0292726
• Molar Refractivity: 122.7345 cm^3
• Polarizability: 48.34718 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -6.45
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4