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

• ChemBase ID: 210009
• Molecular Formular: C25H19NO5
• Molecular Mass: 413.42206
• Monoisotopic Mass: 413.12632271
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(=O)c3c(o2)cccc3)c(c1)O
• Canonical SMILES: Cn1c2ccccc2c(c1C)C(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C25H19NO5/c1-14-23(16-7-3-5-9-18(16)26(14)2)20(28)13-30-15-11-19(27)24-22(12-15)31-21-10-6-4-8-17(21)25(24)29/h3-12,27H,13H2,1-2H3
• InChIKey: XHAIDJOGHMPBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265919
• PubChem CID: 6216790

CALCULATED PROPERTIES

• Acid pKa: 9.522156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9025846
• LogD (pH = 7.4): 4.899386
• Log P: 4.9026256
• Molar Refractivity: 116.295 cm^3
• Polarizability: 45.325474 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds