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

• ChemBase ID: 115430
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(c2[nH]c3c(c2)cccc3)nnc(o1)CCCC
• Canonical SMILES: CCCCc1nnc(o1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H15N3O/c1-2-3-8-13-16-17-14(18-13)12-9-10-6-4-5-7-11(10)15-12/h4-7,9,15H,2-3,8H2,1H3
• InChIKey: DVJXRJXGNBVSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986525
• PubChem SID: 162100319
• PubChem CID: 44116728

CALCULATED PROPERTIES

• Acid pKa: 11.978284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7109566
• LogD (pH = 7.4): 2.7109468
• Log P: 2.7109568
• Molar Refractivity: 81.3188 cm^3
• Polarizability: 28.23462 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.292

Product Information

• Purity: 95+%