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

• ChemBase ID: 205439
• Molecular Formular: C29H24ClNO4
• Molecular Mass: 485.95816
• Monoisotopic Mass: 485.13938593
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)Cc2ccccc2)C)cc1Cl
• Canonical SMILES: Clc1cc2c(cc1OCC(=O)c1c3ccccc3n(c1C)C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H24ClNO4/c1-17-21-14-23(30)27(15-26(21)35-29(33)22(17)13-19-9-5-4-6-10-19)34-16-25(32)28-18(2)31(3)24-12-8-7-11-20(24)28/h4-12,14-15H,13,16H2,1-3H3
• InChIKey: HOFJIJDZFYXJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261349
• PubChem CID: 1773304

CALCULATED PROPERTIES

• Acid pKa: 16.387787
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2572727
• LogD (pH = 7.4): 6.2572727
• Log P: 6.2572727
• Molar Refractivity: 137.1863 cm^3
• Polarizability: 53.59588 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