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

• ChemBase ID: 197400
• Molecular Formular: C26H25NO7
• Molecular Mass: 463.4792
• Monoisotopic Mass: 463.16310215
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c2cc(OC)ccc2n(c1C)C
• InChI: InChI=1S/C26H25NO7/c1-14-18-8-6-17(11-23(18)34-26(30)19(14)12-24(29)32-5)33-13-22(28)25-15(2)27(3)21-9-7-16(31-4)10-20(21)25/h6-11H,12-13H2,1-5H3
• InChIKey: UCEWDMQGJYTWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253310
• PubChem CID: 1751036

CALCULATED PROPERTIES

• Acid pKa: 16.599035
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1874049
• LogD (pH = 7.4): 3.1874049
• Log P: 3.1874049
• Molar Refractivity: 125.1842 cm^3
• Polarizability: 49.089394 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