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

• ChemBase ID: 221277
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: n1c(c2c[nH]c3c2cccc3)noc1C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1onc(n1)c1c[nH]c3c1cccc3)c[nH]2
• InChI: InChI=1S/C22H19N5O3/c1-29-14-6-7-19-16(10-14)13(11-24-19)8-9-23-21(28)22-26-20(27-30-22)17-12-25-18-5-3-2-4-15(17)18/h2-7,10-12,24-25H,8-9H2,1H3,(H,23,28)
• InChIKey: UCAJAIHOJPAOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277187
• PubChem CID: 42648765

CALCULATED PROPERTIES

• Acid pKa: 12.186209
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.599078
• LogD (pH = 7.4): 3.5990715
• Log P: 3.599078
• Molar Refractivity: 123.5413 cm^3
• Polarizability: 44.777344 Å^3
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds