7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 196387
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)CCC3)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)c1c3CCC1)c(n2C)C
• InChI: InChI=1S/C26H25NO5/c1-14-23(11-9-18-17-6-5-7-19(17)26(29)32-25(14)18)31-13-22(28)24-15(2)27(3)21-10-8-16(30-4)12-20(21)24/h8-12H,5-7,13H2,1-4H3
• InChIKey: GGENRHGWWQJUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(5-methoxy-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-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164252297
• PubChem CID: 1800745

CALCULATED PROPERTIES

• Acid pKa: 16.602726
• 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: 47.51212 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