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

• ChemBase ID: 118795
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: c1(c2oc(nn2)c2ccccc2)c[nH]c2c1cccc2
• Canonical SMILES: c1ccc(cc1)c1nnc(o1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H11N3O/c1-2-6-11(7-3-1)15-18-19-16(20-15)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H
• InChIKey: MMRKZTRRBCSTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00474483
• PubChem SID: 162098737
• PubChem CID: 12205223

CALCULATED PROPERTIES

• Acid pKa: 12.713678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.102988
• LogD (pH = 7.4): 3.102986
• Log P: 3.102988
• Molar Refractivity: 98.2733 cm^3
• Polarizability: 31.289164 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.594

Product Information

• Purity: 95+%