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

• ChemBase ID: 195682
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C22H19NO4/c1-13-10-21(25)27-20-11-15(8-9-16(13)20)26-12-19(24)22-14(2)23(3)18-7-5-4-6-17(18)22/h4-11H,12H2,1-3H3
• InChIKey: XYHGRNKFOFRTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251592
• PubChem CID: 1799140

CALCULATED PROPERTIES

• Acid pKa: 16.43806
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6793046
• LogD (pH = 7.4): 3.6793046
• Log P: 3.6793046
• Molar Refractivity: 103.3284 cm^3
• Polarizability: 40.280018 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