N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 221903
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(nc(no1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H14N4O2/c1-9-17-14(20-18-9)13(19)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16H,6-7H2,1H3,(H,15,19)
• InChIKey: HERYPYGZXNBVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide

Database IDs

• PubChem SID: 164277813
• PubChem CID: 29148551

CALCULATED PROPERTIES

• Acid pKa: 11.838729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8326235
• LogD (pH = 7.4): 1.8326093
• Log P: 1.8326237
• Molar Refractivity: 75.2049 cm^3
• Polarizability: 28.525267 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds