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

• ChemBase ID: 205466
• Molecular Formular: C22H18ClNO4
• Molecular Mass: 395.83562
• Monoisotopic Mass: 395.09243574
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(cc(=O)o2)C)cc1Cl
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)Cl)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C22H18ClNO4/c1-12-8-21(26)28-19-10-20(16(23)9-15(12)19)27-11-18(25)22-13(2)24(3)17-7-5-4-6-14(17)22/h4-10H,11H2,1-3H3
• InChIKey: PBMMHXFZUTVOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261376
• PubChem CID: 1773382

CALCULATED PROPERTIES

• Acid pKa: 16.388166
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2833495
• LogD (pH = 7.4): 4.2833495
• Log P: 4.2833495
• Molar Refractivity: 108.1332 cm^3
• Polarizability: 42.155746 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