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

• ChemBase ID: 222476
• Molecular Formular: C22H21N5O4
• Molecular Mass: 419.43324
• Monoisotopic Mass: 419.15935418
• SMILES: c1(nc(no1)CC(=O)Nc1ccccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)CC(=O)Nc1ccccc1)c[nH]2
• InChI: InChI=1S/C22H21N5O4/c1-30-16-7-8-18-17(11-16)14(13-24-18)9-10-23-21(29)22-26-19(27-31-22)12-20(28)25-15-5-3-2-4-6-15/h2-8,11,13,24H,9-10,12H2,1H3,(H,23,29)(H,25,28)
• InChIKey: VPJXDUHQHILDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278386
• PubChem CID: 39378135

CALCULATED PROPERTIES

• Acid pKa: 11.763451
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9591546
• LogD (pH = 7.4): 2.9591374
• Log P: 2.9591546
• Molar Refractivity: 116.2895 cm^3
• Polarizability: 43.764732 Å^3
• Polar Surface Area: 122.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds