3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-1H-indole

• ChemBase ID: 118796
• Molecular Formular: C14H9N3O2
• Molecular Mass: 251.24016
• Monoisotopic Mass: 251.06947654
• SMILES: c1(c2oc(nn2)c2occc2)c[nH]c2c1cccc2
• Canonical SMILES: c1coc(c1)c1nnc(o1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H9N3O2/c1-2-5-11-9(4-1)10(8-15-11)13-16-17-14(19-13)12-6-3-7-18-12/h1-8,15H
• InChIKey: OIRZBGIAUSNVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-1H-indole
• IUPAC Traditional name: 3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-1H-indole
• Synonyms: 3-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]-1H-indole

Database IDs

• MDL Number: MFCD12003907
• PubChem SID: 162102978
• PubChem CID: 44026579

CALCULATED PROPERTIES

• Acid pKa: 12.625153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1632347
• LogD (pH = 7.4): 2.163232
• Log P: 2.1632347
• Molar Refractivity: 90.6642 cm^3
• Polarizability: 28.10278 Å^3
• Polar Surface Area: 67.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.959

Product Information

• Purity: 95+%