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

• ChemBase ID: 197318
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)c2c3ccccc3n(c2C)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H21NO4/c1-13-9-19(22-14(2)11-21(26)28-20(22)10-13)27-12-18(25)23-15(3)24(4)17-8-6-5-7-16(17)23/h5-11H,12H2,1-4H3
• InChIKey: BFMOGTFHGPYBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253228
• PubChem CID: 1750886

CALCULATED PROPERTIES

• Acid pKa: 16.420324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.192726
• LogD (pH = 7.4): 4.192726
• Log P: 4.192726
• Molar Refractivity: 108.3696 cm^3
• Polarizability: 42.04789 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