1-benzyl-3-(bromomethyl)-3-phenyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 83433
• Molecular Formular: C22H18BrNO
• Molecular Mass: 392.28842
• Monoisotopic Mass: 391.0571762
• SMILES: N1(C(=O)C(c2ccccc12)(c1ccccc1)CBr)Cc1ccccc1
• Canonical SMILES: BrCC1(c2ccccc2)c2ccccc2N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C22H18BrNO/c23-16-22(18-11-5-2-6-12-18)19-13-7-8-14-20(19)24(21(22)25)15-17-9-3-1-4-10-17/h1-14H,15-16H2
• InChIKey: MCHULFOLTGHTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(bromomethyl)-3-phenyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-benzyl-3-(bromomethyl)-3-phenylindol-2-one
• Synonyms: 1-benzyl-3-(bromomethyl)-3-phenylindolin-2-one

Database IDs

• MDL Number: MFCD00101170
• PubChem SID: 162070551
• PubChem CID: 2780285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.15271
• LogD (pH = 7.4): 5.15271
• Log P: 5.15271
• Molar Refractivity: 104.1726 cm^3
• Polarizability: 39.896305 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false