3-amino-1,7-dimethyl-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 55526
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N1(C(=O)C(c2c1c(ccc2)C)N)C.Cl
• Canonical SMILES: O=C1C(N)c2c(N1C)c(C)ccc2.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-6-4-3-5-7-8(11)10(13)12(2)9(6)7;/h3-5,8H,11H2,1-2H3;1H
• InChIKey: WYWDOYTVWFIKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,7-dimethyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1,7-dimethyl-3H-indol-2-one hydrochloride
• Synonyms: 3-Amino-1,7-dimethyl-1,3-dihydro-2H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18071319
• PubChem SID: 162060289
• PubChem CID: 56773606

CALCULATED PROPERTIES

• Acid pKa: 14.540286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3750935
• LogD (pH = 7.4): 0.2509719
• Log P: 0.6274974
• Molar Refractivity: 50.7377 cm^3
• Polarizability: 19.603142 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false