ethyl 3-{7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197069
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C28H29NO6/c1-6-33-25(31)14-12-20-16(2)19-11-13-24(17(3)27(19)35-28(20)32)34-15-23(30)26-18(4)29(5)22-10-8-7-9-21(22)26/h7-11,13H,6,12,14-15H2,1-5H3
• InChIKey: VWBRWNJIRQXQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252979
• PubChem CID: 1750292

CALCULATED PROPERTIES

• Acid pKa: 16.441551
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.659874
• LogD (pH = 7.4): 4.659874
• Log P: 4.659874
• Molar Refractivity: 133.1118 cm^3
• Polarizability: 52.013588 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds