2-(5-ethyl-1,3,4-oxadiazol-2-yl)-1H-indole

• ChemBase ID: 115413
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(c2[nH]c3c(c2)cccc3)nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C12H11N3O/c1-2-11-14-15-12(16-11)10-7-8-5-3-4-6-9(8)13-10/h3-7,13H,2H2,1H3
• InChIKey: SQIKEZYXONLFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-1H-indole
• IUPAC Traditional name: 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-1H-indole
• Synonyms: 2-(5-ethyl-1,3,4-oxadiazol-2-yl)-1H-indole

Database IDs

• MDL Number: MFCD11986513
• PubChem SID: 162100317
• PubChem CID: 44116724

CALCULATED PROPERTIES

• Acid pKa: 11.980028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8218193
• LogD (pH = 7.4): 1.8218094
• Log P: 1.8218194
• Molar Refractivity: 72.1168 cm^3
• Polarizability: 24.542711 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.408

Product Information

• Purity: 95+%