9-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 197663
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCC3
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc(C)cc3c1c1CCCc1c(=O)o3)c(n2C)C
• InChI: InChI=1S/C26H25NO5/c1-14-10-22(25-17-6-5-7-18(17)26(29)32-23(25)11-14)31-13-21(28)24-15(2)27(3)20-9-8-16(30-4)12-19(20)24/h8-12H,5-7,13H2,1-4H3
• InChIKey: PCNSSUCWHXHMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(5-methoxy-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-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164253573
• PubChem CID: 1751648

CALCULATED PROPERTIES

• Acid pKa: 16.581018
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.411448
• LogD (pH = 7.4): 4.411448
• Log P: 4.411448
• Molar Refractivity: 121.9887 cm^3
• Polarizability: 47.51219 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds