3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 123104
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: c1(nc(on1)CCC(=O)O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C13H11N3O3/c17-12(18)5-4-11-15-13(16-19-11)9-2-1-3-10-8(9)6-7-14-10/h1-3,6-7,14H,4-5H2,(H,17,18)
• InChIKey: NUKJFAHFZZRXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-(1H-indol-4-yl)-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• PubChem SID: 162217457
• PubChem CID: 38999826

CALCULATED PROPERTIES

• Acid pKa: 4.574625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3007615
• LogD (pH = 7.4): -0.48332745
• Log P: 2.2739317
• Molar Refractivity: 78.5057 cm^3
• Polarizability: 26.958845 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true