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

• ChemBase ID: 203754
• Molecular Formular: C28H28ClNO7
• Molecular Mass: 525.97742
• Monoisotopic Mass: 525.15542992
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)CCC(=O)OCC)C)cc1Cl
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C)Cl
• InChI: InChI=1S/C28H28ClNO7/c1-6-35-26(32)10-8-18-15(2)19-12-21(29)25(13-24(19)37-28(18)33)36-14-23(31)27-16(3)30(4)22-9-7-17(34-5)11-20(22)27/h7,9,11-13H,6,8,10,14H2,1-5H3
• InChIKey: SEXMVCQABPXUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259664
• PubChem CID: 1766944

CALCULATED PROPERTIES

• Acid pKa: 16.549229
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5928264
• LogD (pH = 7.4): 4.5928264
• Log P: 4.5928264
• Molar Refractivity: 139.3386 cm^3
• Polarizability: 54.670197 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds