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

• ChemBase ID: 115396
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: c1(c2nnc(o2)CCl)c[nH]c2c1cccc2
• Canonical SMILES: ClCc1nnc(o1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H8ClN3O/c12-5-10-14-15-11(16-10)8-6-13-9-4-2-1-3-7(8)9/h1-4,6,13H,5H2
• InChIKey: PLAVDGHYEYLDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00453113
• PubChem SID: 162100862
• PubChem CID: 13043227

CALCULATED PROPERTIES

• Acid pKa: 12.549671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7386262
• LogD (pH = 7.4): 1.7386234
• Log P: 1.7386264
• Molar Refractivity: 72.3656 cm^3
• Polarizability: 24.583857 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.36

Product Information

• Purity: 95+%