1-[(2,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 113364
• Molecular Formular: C15H9Cl2NO2
• Molecular Mass: 306.14346
• Monoisotopic Mass: 305.00103389
• SMILES: N1(C(=O)C(=O)c2c1cccc2)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C15H9Cl2NO2/c16-10-6-5-9(12(17)7-10)8-18-13-4-2-1-3-11(13)14(19)15(18)20/h1-7H,8H2
• InChIKey: KRLHWKJGYCSOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(2,4-dichlorophenyl)methyl]indole-2,3-dione
• Synonyms: 1-(2,4-Dichlorobenzyl)-1H-indole-2,3-dione

Database IDs

• CAS Number: 79183-24-7
• MDL Number: MFCD00141578
• PubChem SID: 162099050
• PubChem CID: 1580642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.748172
• LogD (pH = 7.4): 3.748172
• Log P: 3.748172
• Molar Refractivity: 77.8131 cm^3
• Polarizability: 29.737469 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.559

Product Information

• Purity: 95+%