3-(2,3-dimethoxyphenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine

• ChemBase ID: 652350
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n1c(N2CC(c3c(c(OC)ccc3)OC)CC2)ccc2c1[nH]cc2
• Canonical SMILES: COc1cccc(c1OC)C1CCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H21N3O2/c1-23-16-5-3-4-15(18(16)24-2)14-9-11-22(12-14)17-7-6-13-8-10-20-19(13)21-17/h3-8,10,14H,9,11-12H2,1-2H3,(H,20,21)
• InChIKey: VNXYSFZFWIECHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethoxyphenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine
• IUPAC Traditional name: 3-(2,3-dimethoxyphenyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine
• Synonyms: 6-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9689903
• LogD (pH = 7.4): 3.499102
• Log P: 3.5135305
• Molar Refractivity: 94.7163 cm^3
• Polarizability: 36.30255 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.86
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4