2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxy-1H-indol-1-yl)ethyl]acetamide

• ChemBase ID: 224973
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCn1c2c(cc1)c(OC)ccc2)C
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2OC
• InChI: InChI=1S/C25H26N2O6/c1-15-18(25(29)33-22-13-16(30-2)12-21(32-4)24(15)22)14-23(28)26-9-11-27-10-8-17-19(27)6-5-7-20(17)31-3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,26,28)
• InChIKey: KKIHBZBQZQKEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxy-1H-indol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methoxyindol-1-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164280883
• PubChem CID: 52905528

CALCULATED PROPERTIES

• Acid pKa: 14.617046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6705103
• LogD (pH = 7.4): 2.67051
• Log P: 2.6705103
• Molar Refractivity: 122.6348 cm^3
• Polarizability: 48.46657 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds