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

• ChemBase ID: 198060
• Molecular Formular: C21H17NO4
• Molecular Mass: 347.36398
• Monoisotopic Mass: 347.11575803
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C21H17NO4/c1-13-21(16-5-3-4-6-17(16)22(13)2)18(23)12-25-15-9-7-14-8-10-20(24)26-19(14)11-15/h3-11H,12H2,1-2H3
• InChIKey: AZAAVVSCMOFHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253970
• PubChem CID: 907654

CALCULATED PROPERTIES

• Acid pKa: 16.438738
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.37991
• LogD (pH = 7.4): 3.37991
• Log P: 3.37991
• Molar Refractivity: 99.0464 cm^3
• Polarizability: 38.43718 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds