4-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 740824
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: c12c(n(cc2)C)nccc1c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1ccnc2c1ccn2C)Cl
• InChI: InChI=1S/C15H13ClN2O/c1-18-8-6-12-11(5-7-17-15(12)18)13-9-10(16)3-4-14(13)19-2/h3-9H,1-2H3
• InChIKey: JJFOFIQMGBVPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-(5-chloro-2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridine
• Synonyms: 4-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5287414
• LogD (pH = 7.4): 3.5389404
• Log P: 3.5390723
• Molar Refractivity: 76.2411 cm^3
• Polarizability: 31.082981 Å^3
• Polar Surface Area: 27.05 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: 4.4
• LOG S: -4.95
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2