1-[(4-aminophenyl)methyl]-6-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 265441
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: N1(C(=O)Cc2c1cc(cc2)Cl)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)CN1C(=O)Cc2c1cc(Cl)cc2
• InChI: InChI=1S/C15H13ClN2O/c16-12-4-3-11-7-15(19)18(14(11)8-12)9-10-1-5-13(17)6-2-10/h1-6,8H,7,9,17H2
• InChIKey: XKOCNKBFZSKJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-aminophenyl)methyl]-6-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-[(4-aminophenyl)methyl]-6-chloro-3H-indol-2-one
• Synonyms: 1-[(4-aminophenyl)methyl]-6-chloro-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD12550358
• PubChem SID: 164321351
• PubChem CID: 28375143

CALCULATED PROPERTIES

• Acid pKa: 13.28859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4214194
• LogD (pH = 7.4): 2.4355247
• Log P: 2.435708
• Molar Refractivity: 76.8186 cm^3
• Polarizability: 28.91094 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%