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

• ChemBase ID: 222674
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1(nc(no1)CC(=O)Nc1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1ccccc1)Cc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O3/c27-19(24-15-6-2-1-3-7-15)12-18-25-21(29-26-18)20(28)22-11-10-14-13-23-17-9-5-4-8-16(14)17/h1-9,13,23H,10-12H2,(H,22,28)(H,24,27)
• InChIKey: OCZILTOERPUAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278584
• PubChem CID: 39378370

CALCULATED PROPERTIES

• Acid pKa: 11.763441
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1552386
• LogD (pH = 7.4): 3.1552217
• Log P: 3.1552389
• Molar Refractivity: 109.8263 cm^3
• Polarizability: 41.236576 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds