2-{2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy}propanoic acid

• ChemBase ID: 443802
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(c2c(nc(c1)NC)[nH]cc2)c1c(OC(C(=O)O)C)cccc1
• Canonical SMILES: CNc1cc(c2ccccc2OC(C(=O)O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O3/c1-10(17(21)22)23-14-6-4-3-5-11(14)13-9-15(18-2)20-16-12(13)7-8-19-16/h3-10H,1-2H3,(H,21,22)(H2,18,19,20)
• InChIKey: QNNNHKQUOSCURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy}propanoic acid
• IUPAC Traditional name: 2-{2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy}propanoic acid
• Synonyms: 2-{2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy}propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.42
• LOG S: -3.14
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 87.6254 cm^3
• Polarizability: 34.612583 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9620469
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1424841
• LogD (pH = 7.4): -0.17609695
• Log P: 1.2594788