3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one

• ChemBase ID: 211256
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(=O)c3c(o2)c(ccc3)C)c(c1)O
• Canonical SMILES: O=C(c1c2ccccc2n(c1C)C)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C26H21NO5/c1-14-7-6-9-18-25(30)24-20(28)11-16(12-22(24)32-26(14)18)31-13-21(29)23-15(2)27(3)19-10-5-4-8-17(19)23/h4-12,28H,13H2,1-3H3
• InChIKey: ZNZWETASFQZZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 3-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-1-hydroxy-5-methylxanthen-9-one

Database IDs

• PubChem SID: 164267166
• PubChem CID: 6217106

CALCULATED PROPERTIES

• Acid pKa: 9.521399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4160056
• LogD (pH = 7.4): 5.4128017
• Log P: 5.4160466
• Molar Refractivity: 121.3362 cm^3
• Polarizability: 47.091846 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds