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

• ChemBase ID: 198028
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H21NO4/c1-14-23(19-6-3-4-9-20(19)25(14)2)21(26)13-28-15-10-11-17-16-7-5-8-18(16)24(27)29-22(17)12-15/h3-4,6,9-12H,5,7-8,13H2,1-2H3
• InChIKey: ZRNUMOKWTBBAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253938
• PubChem CID: 1752245

CALCULATED PROPERTIES

• Acid pKa: 16.437525
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.055698
• LogD (pH = 7.4): 4.055698
• Log P: 4.055698
• Molar Refractivity: 110.4843 cm^3
• Polarizability: 43.234562 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