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

• ChemBase ID: 212535
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: o1c2cc(OC(C(=O)NCCc3c[nH]c4c3cccc4)C)ccc2ccc1=O
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OC(C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H20N2O4/c1-14(27-17-8-6-15-7-9-21(25)28-20(15)12-17)22(26)23-11-10-16-13-24-19-5-3-2-4-18(16)19/h2-9,12-14,24H,10-11H2,1H3,(H,23,26)
• InChIKey: NXHKTEWRXLFZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268445
• PubChem CID: 4965153

CALCULATED PROPERTIES

• Acid pKa: 14.881663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2010658
• LogD (pH = 7.4): 3.2010655
• Log P: 3.2010658
• Molar Refractivity: 105.7633 cm^3
• Polarizability: 41.58381 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