6-[1-(2-chlorophenyl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 482537
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1C(N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C15H13ClN2O/c1-10(11-5-2-3-7-13(11)16)18-9-14-12(15(18)19)6-4-8-17-14/h2-8,10H,9H2,1H3
• InChIKey: WSDKRNRECUQGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-chlorophenyl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[1-(2-chlorophenyl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[1-(2-chlorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956804
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.630775
• LogD (pH = 7.4): 2.6313503
• Log P: 2.631358
• Molar Refractivity: 74.6415 cm^3
• Polarizability: 28.51593 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.42
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2