4-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-4-oxobutanoic acid

• ChemBase ID: 505096
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c12c(ccn1C)c(c1ccc(C(=O)CCC(=O)O)cc1)ccn2
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C18H16N2O3/c1-20-11-9-15-14(8-10-19-18(15)20)12-2-4-13(5-3-12)16(21)6-7-17(22)23/h2-5,8-11H,6-7H2,1H3,(H,22,23)
• InChIKey: MVEFEZPTUJQQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)-4-oxobutanoic acid
• Synonyms: 4-[4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.628203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3063451
• LogD (pH = 7.4): -0.42553303
• Log P: 1.9344558
• Molar Refractivity: 86.2692 cm^3
• Polarizability: 34.61773 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -3.82
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5