2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 212771
• Molecular Formular: C24H23ClN2O4
• Molecular Mass: 438.90342
• Monoisotopic Mass: 438.13463491
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23ClN2O4/c1-13-14(2)24(29)31-21-11-22(19(25)10-18(13)21)30-15(3)23(28)26-9-8-16-12-27-20-7-5-4-6-17(16)20/h4-7,10-12,15,27H,8-9H2,1-3H3,(H,26,28)
• InChIKey: IIAHICYBUPTUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 2-[(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164268681
• PubChem CID: 4965853

CALCULATED PROPERTIES

• Acid pKa: 14.236963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5000553
• LogD (pH = 7.4): 4.5000553
• Log P: 4.5000553
• Molar Refractivity: 119.2072 cm^3
• Polarizability: 47.145504 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