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

• ChemBase ID: 115431
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: c1(c2nnco2)[nH]c2c(c1)cccc2
• Canonical SMILES: c1nnc(o1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C10H7N3O/c1-2-4-8-7(3-1)5-9(12-8)10-13-11-6-14-10/h1-6,12H
• InChIKey: QARIOLLWMOHNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986526
• PubChem SID: 162100863
• PubChem CID: 44116729

CALCULATED PROPERTIES

• Acid pKa: 11.857649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9982187
• LogD (pH = 7.4): 0.9982056
• Log P: 0.9982189
• Molar Refractivity: 63.0492 cm^3
• Polarizability: 20.933435 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.91

Product Information

• Purity: 95+%