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

• ChemBase ID: 372054
• Molecular Formular: C20H14N4O3
• Molecular Mass: 358.35016
• Monoisotopic Mass: 358.10659033
• SMILES: c1(cn(c2c1cccc2)CC(=O)O)c1nc(c(c(c1)c1cocc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cocc1)c1cn(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C20H14N4O3/c21-8-15-14(12-5-6-27-11-12)7-17(23-20(15)22)16-9-24(10-19(25)26)18-4-2-1-3-13(16)18/h1-7,9,11H,10H2,(H2,22,23)(H,25,26)
• InChIKey: MCGKNOHPWIXHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7390776
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2283686
• LogD (pH = 7.4): -0.2948948
• Log P: 2.8788888
• Molar Refractivity: 99.1182 cm^3
• Polarizability: 40.596 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: 3.49
• LOG S: -4.66
• Polar Surface Area: 118.07 Å^2
• Rotatable Bonds: 4