3-amino-5-chloro-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 121257
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: N1(C(=O)C(c2c1ccc(c2)Cl)N)C.Cl
• Canonical SMILES: Clc1ccc2c(c1)C(N)C(=O)N2C.Cl
• InChI: InChI=1S/C9H9ClN2O.ClH/c1-12-7-3-2-5(10)4-6(7)8(11)9(12)13;/h2-4,8H,11H2,1H3;1H
• InChIKey: HKPHFWSXMLTAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloro-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-5-chloro-1-methyl-3H-indol-2-one hydrochloride
• Synonyms: 3-amino-5-chloro-1-methylindolin-2-one hydrochloride

Database IDs

• PubChem SID: 162215610
• PubChem CID: 71308079

CALCULATED PROPERTIES

• Acid pKa: 14.107923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.147392
• LogD (pH = 7.4): 0.42238843
• Log P: 0.7181207
• Molar Refractivity: 50.5013 cm^3
• Polarizability: 19.720406 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl