3-amino-6-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 25000
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: N1C(=O)C(c2c1cc(cc2)OC)N
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2N
• InChI: InChI=1S/C9H10N2O2/c1-13-5-2-3-6-7(4-5)11-9(12)8(6)10/h2-4,8H,10H2,1H3,(H,11,12)
• InChIKey: UXGFTZFMDUXIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-6-methoxy-1,3-dihydroindol-2-one
• Synonyms: 3-Amino-6-methoxy-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD08691527
• PubChem SID: 160988307
• PubChem CID: 45791067

CALCULATED PROPERTIES

• Acid pKa: 12.417721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8812157
• LogD (pH = 7.4): -0.2658988
• Log P: 0.09233867
• Molar Refractivity: 49.0438 cm^3
• Polarizability: 18.524982 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false