N-[2-(1H-indol-3-yl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 219005
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1c(noc1CCC(=O)NCCc1c[nH]c2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccncc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-18(22-12-9-15-13-23-17-4-2-1-3-16(15)17)5-6-19-24-20(25-27-19)14-7-10-21-11-8-14/h1-4,7-8,10-11,13,23H,5-6,9,12H2,(H,22,26)
• InChIKey: AVTXGMLMKLWBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

Database IDs

• PubChem SID: 164274915
• PubChem CID: 16408933

CALCULATED PROPERTIES

• Acid pKa: 15.275182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4809053
• LogD (pH = 7.4): 2.4814548
• Log P: 2.4814618
• Molar Refractivity: 112.4353 cm^3
• Polarizability: 40.031322 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds