2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 213447
• Molecular Formular: C23H21ClN2O4
• Molecular Mass: 424.87684
• Monoisotopic Mass: 424.11898484
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21ClN2O4/c1-13-16-9-18(24)21(29-2)11-20(16)30-23(28)17(13)10-22(27)25-8-7-14-12-26-19-6-4-3-5-15(14)19/h3-6,9,11-12,26H,7-8,10H2,1-2H3,(H,25,27)
• InChIKey: MAWWXBSLDFWXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164269357
• PubChem CID: 4967336

CALCULATED PROPERTIES

• Acid pKa: 14.441502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5776348
• LogD (pH = 7.4): 3.5776348
• Log P: 3.5776348
• Molar Refractivity: 114.8951 cm^3
• Polarizability: 45.304955 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