6-chloro-4-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 207044
• Molecular Formular: C24H22ClNO5
• Molecular Mass: 439.88818
• Monoisotopic Mass: 439.11865049
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(cc(=O)o2)CC)cc1Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H22ClNO5/c1-5-14-8-23(28)31-21-11-22(18(25)10-16(14)21)30-12-20(27)24-13(2)26(3)19-7-6-15(29-4)9-17(19)24/h6-11H,5,12H2,1-4H3
• InChIKey: CWZZIEMWTBAATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-ethyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164262954
• PubChem CID: 1777858

CALCULATED PROPERTIES

• Acid pKa: 16.549353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5702467
• LogD (pH = 7.4): 4.5702467
• Log P: 4.5702467
• Molar Refractivity: 119.1974 cm^3
• Polarizability: 46.518635 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds