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

• ChemBase ID: 115414
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(c2[nH]c3c(c2)cccc3)nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C11H9N3O/c1-7-13-14-11(15-7)10-6-8-4-2-3-5-9(8)12-10/h2-6,12H,1H3
• InChIKey: FVDLKQKXFFRLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986514
• PubChem SID: 162100835
• PubChem CID: 44116725

CALCULATED PROPERTIES

• Acid pKa: 11.985239
• H Donor: 1
• LogD (pH = 5.5): 1.1212834
• LogD (pH = 7.4): 1.1212738
• Log P: 1.1212837
• Molar Refractivity: 67.4899 cm^3
• Polarizability: 22.697195 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Partition Coefficient: 2.933

Product Information

• Purity: 95+%