methyl 2-{6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 203789
• Molecular Formular: C25H22ClNO6
• Molecular Mass: 467.89828
• Monoisotopic Mass: 467.11356511
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)CC(=O)OC)C)cc1Cl
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)c1c(C)n(c2c1cccc2)C)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-13-16-9-18(26)22(11-21(16)33-25(30)17(13)10-23(29)31-4)32-12-20(28)24-14(2)27(3)19-8-6-5-7-15(19)24/h5-9,11H,10,12H2,1-4H3
• InChIKey: TVJXOPLWJGSHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164259699
• PubChem CID: 1767006

CALCULATED PROPERTIES

• Acid pKa: 16.387737
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9491208
• LogD (pH = 7.4): 3.9491208
• Log P: 3.9491208
• Molar Refractivity: 123.5258 cm^3
• Polarizability: 48.46417 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds