N-[2-(1H-indol-3-yl)ethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 213262
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-2-5-16-12-24(28)30-22-13-18(8-9-20(16)22)29-15-23(27)25-11-10-17-14-26-21-7-4-3-6-19(17)21/h3-4,6-9,12-14,26H,2,5,10-11,15H2,1H3,(H,25,27)
• InChIKey: KHBVWZQTILFFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164269172
• PubChem CID: 4966910

CALCULATED PROPERTIES

• Acid pKa: 14.854894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8208334
• LogD (pH = 7.4): 3.8208334
• Log P: 3.8208334
• Molar Refractivity: 114.7534 cm^3
• Polarizability: 45.269733 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds