7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-one

• ChemBase ID: 197077
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C24H23NO4/c1-5-17-14(2)18-11-10-16(12-22(18)29-24(17)27)28-13-21(26)23-15(3)25(4)20-9-7-6-8-19(20)23/h6-12H,5,13H2,1-4H3
• InChIKey: YPMPHMBJOIAPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-ethyl-4-methylchromen-2-one

Database IDs

• PubChem SID: 164252987
• PubChem CID: 1750316

CALCULATED PROPERTIES

• Acid pKa: 16.437748
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.519424
• LogD (pH = 7.4): 4.519424
• Log P: 4.519424
• Molar Refractivity: 112.2865 cm^3
• Polarizability: 43.967846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds