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

• ChemBase ID: 195842
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C24H23NO4/c1-4-7-16-12-23(27)29-22-13-17(10-11-18(16)22)28-14-21(26)24-15(2)25(3)20-9-6-5-8-19(20)24/h5-6,8-13H,4,7,14H2,1-3H3
• InChIKey: FQMIJDNRACLYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251752
• PubChem CID: 1799506

CALCULATED PROPERTIES

• Acid pKa: 16.437841
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.568442
• LogD (pH = 7.4): 4.568442
• Log P: 4.568442
• Molar Refractivity: 112.5304 cm^3
• Polarizability: 43.967995 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds