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

• ChemBase ID: 220582
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: c1(nc(no1)Cc1c[nH]c2c1cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1onc(n1)Cc1c[nH]c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N5O2/c28-21(23-10-9-14-12-24-18-7-3-1-5-16(14)18)22-26-20(27-29-22)11-15-13-25-19-8-4-2-6-17(15)19/h1-8,12-13,24-25H,9-11H2,(H,23,28)
• InChIKey: LQQRTHQQIKPCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276492
• PubChem CID: 42506581

CALCULATED PROPERTIES

• Acid pKa: 11.819871
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7579396
• LogD (pH = 7.4): 3.7579248
• Log P: 3.7579398
• Molar Refractivity: 111.0133 cm^3
• Polarizability: 43.327065 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds