4-[4-(1H-indol-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid

• ChemBase ID: 119887
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: C1(c2c(nc[nH]2)CCN1C(=O)CCC(=O)O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c(C1c1cccc3c1cc[nH]3)[nH]cn2
• InChI: InChI=1S/C18H18N4O3/c23-15(4-5-16(24)25)22-9-7-14-17(21-10-20-14)18(22)12-2-1-3-13-11(12)6-8-19-13/h1-3,6,8,10,18-19H,4-5,7,9H2,(H,20,21)(H,24,25)
• InChIKey: CKBVXYJEFWFZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-indol-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(1H-indol-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid
• Synonyms: 4-(4-(1H-indol-4-yl)-6,7-dihydro-3H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-oxobutanoic acid

Database IDs

• PubChem SID: 162108147
• PubChem CID: 42648445

CALCULATED PROPERTIES

• Acid pKa: 4.1433573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.56922704
• LogD (pH = 7.4): -1.7511038
• Log P: -0.4937371
• Molar Refractivity: 90.6986 cm^3
• Polarizability: 35.813496 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds