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

• ChemBase ID: 221597
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c(onc1c1ccc(N(C)C)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1onc(n1)c1ccc(cc1)N(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-26(2)16-9-7-14(8-10-16)19-24-21(28-25-19)20(27)22-12-11-15-13-23-18-6-4-3-5-17(15)18/h3-10,13,23H,11-12H2,1-2H3,(H,22,27)
• InChIKey: DGVIALXEDPWMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277507
• PubChem CID: 29147773

CALCULATED PROPERTIES

• Acid pKa: 12.294278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8752735
• LogD (pH = 7.4): 3.8783233
• Log P: 3.8783674
• Molar Refractivity: 120.4202 cm^3
• Polarizability: 41.85979 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds