methyl 4-[(5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methoxy]benzoate

• ChemBase ID: 222439
• Molecular Formular: C22H20N4O5
• Molecular Mass: 420.418
• Monoisotopic Mass: 420.14336976
• SMILES: c1(nc(no1)COc1ccc(C(=O)OC)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1noc(n1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O5/c1-29-22(28)14-6-8-16(9-7-14)30-13-19-25-21(31-26-19)20(27)23-11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,24H,10-11,13H2,1H3,(H,23,27)
• InChIKey: XWDNVKDYBYGMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1,2,4-oxadiazol-3-yl)methoxy]benzoate

Database IDs

• PubChem SID: 164278349
• PubChem CID: 39378094

CALCULATED PROPERTIES

• Acid pKa: 11.743934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3762321
• LogD (pH = 7.4): 3.3762145
• Log P: 3.3762324
• Molar Refractivity: 113.1923 cm^3
• Polarizability: 43.312313 Å^3
• Polar Surface Area: 119.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds