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

• ChemBase ID: 118794
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(c2nnc(o2)C)c[nH]c2c1cccc2
• Canonical SMILES: Cc1nnc(o1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H9N3O/c1-7-13-14-11(15-7)9-6-12-10-5-3-2-4-8(9)10/h2-6,12H,1H3
• InChIKey: UHWOXTBRTCBJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12003905
• PubChem SID: 162099234
• PubChem CID: 12921336

CALCULATED PROPERTIES

• Acid pKa: 12.740478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2012824
• LogD (pH = 7.4): 1.2012806
• Log P: 1.2012825
• Molar Refractivity: 67.6124 cm^3
• Polarizability: 22.70444 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.932

Product Information

• Purity: 95+%