N-[2-(6-chloro-1H-indol-1-yl)ethyl]-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 225430
• Molecular Formular: C24H23ClN2O5
• Molecular Mass: 454.90282
• Monoisotopic Mass: 454.12954953
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1c2c(cc1)ccc(c2)Cl
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H23ClN2O5/c1-14-17-6-7-20(30-2)23(31-3)22(17)32-24(29)18(14)13-21(28)26-9-11-27-10-8-15-4-5-16(25)12-19(15)27/h4-8,10,12H,9,11,13H2,1-3H3,(H,26,28)
• InChIKey: WOMRMGCXUFDXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-chloro-1H-indol-1-yl)ethyl]-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-[2-(6-chloroindol-1-yl)ethyl]-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164281340
• PubChem CID: 56763631

CALCULATED PROPERTIES

• Acid pKa: 14.377878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4322262
• LogD (pH = 7.4): 3.4322262
• Log P: 3.4322262
• Molar Refractivity: 120.9764 cm^3
• Polarizability: 47.82026 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds