7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 196463
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)CCC3)C
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H23NO4/c1-14-22(12-11-17-16-8-6-9-18(16)25(28)30-24(14)17)29-13-21(27)23-15(2)26(3)20-10-5-4-7-19(20)23/h4-5,7,10-12H,6,8-9,13H2,1-3H3
• InChIKey: WRYJSWJIEQERNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164252373
• PubChem CID: 1800931

CALCULATED PROPERTIES

• Acid pKa: 16.441336
• 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: 45.00236 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