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

• ChemBase ID: 206215
• Molecular Formular: C30H26ClNO5
• Molecular Mass: 515.98414
• Monoisotopic Mass: 515.14995062
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)Cc2ccccc2)C)cc1Cl
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc3oc(=O)c(c(c3cc1Cl)C)Cc1ccccc1)c(n2C)C
• InChI: InChI=1S/C30H26ClNO5/c1-17-21-14-24(31)28(15-27(21)37-30(34)22(17)12-19-8-6-5-7-9-19)36-16-26(33)29-18(2)32(3)25-11-10-20(35-4)13-23(25)29/h5-11,13-15H,12,16H2,1-4H3
• InChIKey: QNUBLHGGOMPBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262125
• PubChem CID: 1807144

CALCULATED PROPERTIES

• Acid pKa: 16.54918
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0996013
• LogD (pH = 7.4): 6.0996013
• Log P: 6.0996013
• Molar Refractivity: 143.6495 cm^3
• Polarizability: 56.107475 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds