3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 123143
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: n1c(noc1CCC(=O)O)c1cc2[nH]ccc2cc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C13H11N3O3/c17-12(18)4-3-11-15-13(16-19-11)9-2-1-8-5-6-14-10(8)7-9/h1-2,5-7,14H,3-4H2,(H,17,18)
• InChIKey: OANWURMKARZRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• PubChem SID: 162217496
• PubChem CID: 38999864

CALCULATED PROPERTIES

• Acid pKa: 4.4906373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2251561
• LogD (pH = 7.4): -0.55383974
• Log P: 2.2739317
• Molar Refractivity: 78.5057 cm^3
• Polarizability: 26.955406 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true