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

• ChemBase ID: 212489
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N2O4/c24-20(22-10-9-15-12-23-18-4-2-1-3-17(15)18)13-26-16-7-5-14-6-8-21(25)27-19(14)11-16/h1-8,11-12,23H,9-10,13H2,(H,22,24)
• InChIKey: VIXLRURFTBKMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268399
• PubChem CID: 4965047

CALCULATED PROPERTIES

• Acid pKa: 14.878087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6323013
• LogD (pH = 7.4): 2.6323013
• Log P: 2.6323013
• Molar Refractivity: 101.2694 cm^3
• Polarizability: 39.74104 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds