3-amino-1-(propan-2-yl)-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 122046
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C1(=O)N(c2c(C1N)cccc2)C(C)C.Cl
• Canonical SMILES: CC(N1c2ccccc2C(C1=O)N)C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-7(2)13-9-6-4-3-5-8(9)10(12)11(13)14;/h3-7,10H,12H2,1-2H3;1H
• InChIKey: DMSCFWFZWNBKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(propan-2-yl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-isopropyl-3H-indol-2-one hydrochloride
• Synonyms: 3-amino-1-isopropylindolin-2-one hydrochloride

Database IDs

• PubChem SID: 162216399
• PubChem CID: 44667386

CALCULATED PROPERTIES

• Acid pKa: 14.402591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0747201
• LogD (pH = 7.4): 0.5363034
• Log P: 0.887459
• Molar Refractivity: 54.8639 cm^3
• Polarizability: 21.5231 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl