3-amino-1-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 123679
• Molecular Formular: C15H14Cl2N2O
• Molecular Mass: 309.19046
• Monoisotopic Mass: 308.04831844
• SMILES: N1(C(=O)C(c2c1cccc2)N)Cc1c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1CN1c2ccccc2C(C1=O)N.Cl
• InChI: InChI=1S/C15H13ClN2O.ClH/c16-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(17)15(18)19;/h1-8,14H,9,17H2;1H
• InChIKey: NPLDAIQKNZVSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-[(2-chlorophenyl)methyl]-3H-indol-2-one hydrochloride
• Synonyms: 3-amino-1-(2-chlorobenzyl)indolin-2-one hydrochloride

Database IDs

• PubChem SID: 162218032
• PubChem CID: 51051901

CALCULATED PROPERTIES

• Acid pKa: 14.398064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48112753
• LogD (pH = 7.4): 2.091874
• Log P: 2.4425938
• Molar Refractivity: 75.1139 cm^3
• Polarizability: 29.295017 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCL