3-amino-5-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 261171
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1(=O)Nc2c(C1N)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)C(N)C(=O)N2
• InChI: InChI=1S/C9H10N2O2/c1-13-5-2-3-7-6(4-5)8(10)9(12)11-7/h2-4,8H,10H2,1H3,(H,11,12)
• InChIKey: BXDYUCKMRMHEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-5-methoxy-1,3-dihydroindol-2-one
• Synonyms: 3-amino-5-methoxy-2,3-dihydro-1H-indol-2-one; 3-amino-5-methoxy-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD08691526
• PubChem SID: 164317081
• PubChem CID: 45791066

CALCULATED PROPERTIES

• Acid pKa: 13.06163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8216056
• LogD (pH = 7.4): -0.23027986
• Log P: 0.09233867
• Molar Refractivity: 49.0438 cm^3
• Polarizability: 18.524282 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.09

Product Information

• Purity: 95%