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

• ChemBase ID: 115435
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(c2[nH]c3c(c2)cccc3)nnc(o1)CCC
• Canonical SMILES: CCCc1nnc(o1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C13H13N3O/c1-2-5-12-15-16-13(17-12)11-8-9-6-3-4-7-10(9)14-11/h3-4,6-8,14H,2,5H2,1H3
• InChIKey: UADHYSLTSQDTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986529
• PubChem SID: 162100830
• PubChem CID: 44116731

CALCULATED PROPERTIES

• Acid pKa: 11.978442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.266388
• LogD (pH = 7.4): 2.2663782
• Log P: 2.2663882
• Molar Refractivity: 76.7178 cm^3
• Polarizability: 26.38858 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.85

Product Information

• Purity: 95+%