3-amino-4-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 24987
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1C(=O)C(c2c1cccc2C)N
• Canonical SMILES: O=C1Nc2c(C1N)c(C)ccc2
• InChI: InChI=1S/C9H10N2O/c1-5-3-2-4-6-7(5)8(10)9(12)11-6/h2-4,8H,10H2,1H3,(H,11,12)
• InChIKey: DXMQUOQQGLIRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-4-methyl-1,3-dihydroindol-2-one
• Synonyms: 3-Amino-4-methyl-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD08691522
• PubChem SID: 160988294
• PubChem CID: 44827679

CALCULATED PROPERTIES

• Acid pKa: 12.700141
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2240924
• LogD (pH = 7.4): 0.39647147
• Log P: 0.7634313
• Molar Refractivity: 47.6218 cm^3
• Polarizability: 17.761564 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false