methyl 2-{6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 206084
• Molecular Formular: C26H24ClNO7
• Molecular Mass: 497.92426
• Monoisotopic Mass: 497.12412979
• SMILES: c1(c(n(c2c1cc(cc2)OC)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)c1c2cc(OC)ccc2n(c1C)C)Cl
• InChI: InChI=1S/C26H24ClNO7/c1-13-16-9-19(27)23(11-22(16)35-26(31)17(13)10-24(30)33-5)34-12-21(29)25-14(2)28(3)20-7-6-15(32-4)8-18(20)25/h6-9,11H,10,12H2,1-5H3
• InChIKey: FJPHUVCGPOXIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{6-chloro-7-[2-(5-methoxy-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-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164261994
• PubChem CID: 1806728

CALCULATED PROPERTIES

• Acid pKa: 16.54913
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7914495
• LogD (pH = 7.4): 3.7914495
• Log P: 3.7914495
• Molar Refractivity: 129.989 cm^3
• Polarizability: 50.99734 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds