3-(2-aminoethyl)-5-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 219484
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1(=O)Nc2c(C1CCN)cc(cc2)OC
• Canonical SMILES: COc1cc2C(CCN)C(=O)Nc2cc1
• InChI: InChI=1S/C11H14N2O2/c1-15-7-2-3-10-9(6-7)8(4-5-12)11(14)13-10/h2-3,6,8H,4-5,12H2,1H3,(H,13,14)
• InChIKey: BCXJSGVGMWGQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-5-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(2-aminoethyl)-5-methoxy-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164275394
• PubChem CID: 370418

CALCULATED PROPERTIES

• Acid pKa: 13.283039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.653023
• LogD (pH = 7.4): -1.9707141
• Log P: 0.35837346
• Molar Refractivity: 58.8098 cm^3
• Polarizability: 22.20218 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds