6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 205628
• Molecular Formular: C23H20ClNO5
• Molecular Mass: 425.8616
• Monoisotopic Mass: 425.10300043
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(cc(=O)o2)C)cc1Cl
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc3oc(=O)cc(c3cc1Cl)C)c(n2C)C
• InChI: InChI=1S/C23H20ClNO5/c1-12-7-22(27)30-20-10-21(17(24)9-15(12)20)29-11-19(26)23-13(2)25(3)18-6-5-14(28-4)8-16(18)23/h5-10H,11H2,1-4H3
• InChIKey: GTAUDGUEIMRTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164261538
• PubChem CID: 1774382

CALCULATED PROPERTIES

• Acid pKa: 16.549559
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.125678
• LogD (pH = 7.4): 4.125678
• Log P: 4.125678
• Molar Refractivity: 114.5964 cm^3
• Polarizability: 44.679577 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds