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

• ChemBase ID: 116032
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n1c(onc1C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1noc(n1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H11N3O/c1-8-14-12(16-15-8)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13H,6H2,1H3
• InChIKey: XYEBPGCTFCSQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16875137
• PubChem SID: 162100749
• PubChem CID: 12706452

CALCULATED PROPERTIES

• Acid pKa: 15.945185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4389555
• LogD (pH = 7.4): 2.4389558
• Log P: 2.4389558
• Molar Refractivity: 61.5476 cm^3
• Polarizability: 23.75371 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.524

Product Information

• Purity: 95+%