2-{3-[6-amino-5-cyano-4-(furan-2-yl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid

• ChemBase ID: 469415
• Molecular Formular: C21H16N4O3
• Molecular Mass: 372.37674
• Monoisotopic Mass: 372.12224039
• SMILES: n1(cc(c2nc(c(c(c2)c2occc2)C#N)N)c2c1cccc2)C(C(=O)O)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccco1)c1cn(c2c1cccc2)C(C(=O)O)C
• InChI: InChI=1S/C21H16N4O3/c1-12(21(26)27)25-11-16(13-5-2-3-6-18(13)25)17-9-14(19-7-4-8-28-19)15(10-22)20(23)24-17/h2-9,11-12H,1H3,(H2,23,24)(H,26,27)
• InChIKey: JDORJADVLJLXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[6-amino-5-cyano-4-(furan-2-yl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid
• IUPAC Traditional name: 2-{3-[6-amino-5-cyano-4-(furan-2-yl)pyridin-2-yl]indol-1-yl}propanoic acid
• Synonyms: 2-{3-[6-amino-5-cyano-4-(2-furyl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3530536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3112264
• LogD (pH = 7.4): 0.5627042
• Log P: 3.4869344
• Molar Refractivity: 103.4896 cm^3
• Polarizability: 42.44614 Å^3
• Polar Surface Area: 118.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.98
• LOG S: -5.18
• Polar Surface Area: 118.07 Å^2
• Rotatable Bonds: 4