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

• ChemBase ID: 212331
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N2O4/c1-3-6-17-13-24(28)31-23-14-19(9-10-21(17)23)30-16(2)25(29)26-12-11-18-15-27-22-8-5-4-7-20(18)22/h4-5,7-10,13-16,27H,3,6,11-12H2,1-2H3,(H,26,29)
• InChIKey: IIXSCZKEDZOCHT-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]propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamide

Database IDs

• PubChem SID: 164268241
• PubChem CID: 4964668

CALCULATED PROPERTIES

• Acid pKa: 14.855714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3895974
• LogD (pH = 7.4): 4.3895974
• Log P: 4.3895974
• Molar Refractivity: 119.2473 cm^3
• Polarizability: 47.113354 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