5-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase ID: 197662
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c(c(c(=O)oc2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCC(=O)c2c3ccccc3n(c2C)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H23NO4/c1-13-10-20(22-14(2)15(3)24(27)29-21(22)11-13)28-12-19(26)23-16(4)25(5)18-9-7-6-8-17(18)23/h6-11H,12H2,1-5H3
• InChIKey: LKNHSFPEBSSOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

Database IDs

• PubChem SID: 164253572
• PubChem CID: 1751647

CALCULATED PROPERTIES

• Acid pKa: 16.419971
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5882764
• LogD (pH = 7.4): 4.5882764
• Log P: 4.5882764
• Molar Refractivity: 112.7267 cm^3
• Polarizability: 43.891685 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds