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

• ChemBase ID: 197483
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C28H29NO7/c1-6-34-26(31)12-10-21-16(2)20-9-7-19(14-25(20)36-28(21)32)35-15-24(30)27-17(3)29(4)23-11-8-18(33-5)13-22(23)27/h7-9,11,13-14H,6,10,12,15H2,1-5H3
• InChIKey: PMYCGDFAOWRUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253393
• PubChem CID: 1751180

CALCULATED PROPERTIES

• Acid pKa: 16.599133
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9887815
• LogD (pH = 7.4): 3.9887815
• Log P: 3.9887815
• Molar Refractivity: 134.5338 cm^3
• Polarizability: 52.768246 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds