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

• ChemBase ID: 196997
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H23NO5/c1-5-15-10-23(27)30-22-12-17(6-8-18(15)22)29-13-21(26)24-14(2)25(3)20-9-7-16(28-4)11-19(20)24/h6-12H,5,13H2,1-4H3
• InChIKey: XYGFUSVXGLSWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164252907
• PubChem CID: 1750100

CALCULATED PROPERTIES

• Acid pKa: 16.59925
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.966202
• LogD (pH = 7.4): 3.966202
• Log P: 3.966202
• Molar Refractivity: 114.3926 cm^3
• Polarizability: 44.63292 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds