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

• ChemBase ID: 116060
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: n1c(onc1C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C11H9N3O/c1-7-13-11(15-14-7)9-2-3-10-8(6-9)4-5-12-10/h2-6,12H,1H3
• InChIKey: WIGMVHFIUIRJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091832
• PubChem SID: 162100821
• PubChem CID: 52903755

CALCULATED PROPERTIES

• Acid pKa: 15.568641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4761777
• LogD (pH = 7.4): 2.476178
• Log P: 2.476178
• Molar Refractivity: 67.4866 cm^3
• Polarizability: 22.695696 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.476

Product Information

• Purity: 95+%