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

• ChemBase ID: 205564
• Molecular Formular: C24H22ClNO4
• Molecular Mass: 423.88878
• Monoisotopic Mass: 423.12373587
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(cc(=O)o2)CCC)cc1Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C24H22ClNO4/c1-4-7-15-10-23(28)30-21-12-22(18(25)11-17(15)21)29-13-20(27)24-14(2)26(3)19-9-6-5-8-16(19)24/h5-6,8-12H,4,7,13H2,1-3H3
• InChIKey: KIKGNYJEFRFFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164261474
• PubChem CID: 3766898

CALCULATED PROPERTIES

• Acid pKa: 16.387941
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.172487
• LogD (pH = 7.4): 5.172487
• Log P: 5.172487
• Molar Refractivity: 117.3352 cm^3
• Polarizability: 45.837933 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds