7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-ethyl-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 196933
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CC)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C25H25NO4/c1-6-17-14(2)18-11-12-22(15(3)24(18)30-25(17)28)29-13-21(27)23-16(4)26(5)20-10-8-7-9-19(20)23/h7-12H,6,13H2,1-5H3
• InChIKey: CXAIAGOLMAWQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-ethyl-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-ethyl-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164252843
• PubChem CID: 1749944

CALCULATED PROPERTIES

• Acid pKa: 16.441557
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.032845
• LogD (pH = 7.4): 5.032845
• Log P: 5.032845
• Molar Refractivity: 117.3277 cm^3
• Polarizability: 45.735867 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds