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

• ChemBase ID: 196629
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc(C)cc3c1c(C)cc(=O)o3)c(n2C)C
• InChI: InChI=1S/C24H23NO5/c1-13-8-20(23-14(2)10-22(27)30-21(23)9-13)29-12-19(26)24-15(3)25(4)18-7-6-16(28-5)11-17(18)24/h6-11H,12H2,1-5H3
• InChIKey: KVWMUSOBFFDVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252539
• PubChem CID: 1749284

CALCULATED PROPERTIES

• Acid pKa: 16.581717
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0350547
• LogD (pH = 7.4): 4.0350547
• Log P: 4.0350547
• Molar Refractivity: 114.8328 cm^3
• Polarizability: 44.557743 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