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

• ChemBase ID: 31203
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C1(=O)Nc2c(C1CCN)cc(cc2)OC.Cl
• Canonical SMILES: COc1cc2C(CCN)C(=O)Nc2cc1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/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);1H
• InChIKey: KOGOLQYANYFEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-5-methoxy-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-5-methoxy-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-(2-Amino-ethyl)-5-methoxy-1,3-dihydro-indol-2-one hydrochloride; 3-(2-aminoethyl)-5-methoxyindolin-2-one hydrochloride

Database IDs

• MDL Number: MFCD01603655
• PubChem SID: 160994510
• PubChem CID: 370417

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Salt Data: HCl