9-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 197596
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCC3
• Canonical SMILES: Cc1cc(OCC(=O)c2c3ccccc3n(c2C)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H23NO4/c1-14-11-21(24-16-8-6-9-17(16)25(28)30-22(24)12-14)29-13-20(27)23-15(2)26(3)19-10-5-4-7-18(19)23/h4-5,7,10-12H,6,8-9,13H2,1-3H3
• InChIKey: WQDXEAKDGDEVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164253506
• PubChem CID: 1751364

CALCULATED PROPERTIES

• Acid pKa: 16.419626
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5691195
• LogD (pH = 7.4): 4.5691195
• Log P: 4.5691195
• Molar Refractivity: 115.5255 cm^3
• Polarizability: 45.002438 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