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

• ChemBase ID: 115433
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(c2[nH]c3c(c2)cccc3)oc(nn1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C13H13N3O/c1-8(2)12-15-16-13(17-12)11-7-9-5-3-4-6-10(9)14-11/h3-8,14H,1-2H3
• InChIKey: LYFGDSCHYYTNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986528
• PubChem SID: 162100692
• PubChem CID: 44116730

CALCULATED PROPERTIES

• Acid pKa: 11.974867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3648055
• LogD (pH = 7.4): 2.3647957
• Log P: 2.3648057
• Molar Refractivity: 76.6913 cm^3
• Polarizability: 26.388403 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.778

Product Information

• Purity: 95+%