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

• ChemBase ID: 55699
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C1(=O)C(c2c(N1)cccc2)CCN.Cl
• Canonical SMILES: NCCC1C(=O)Nc2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13;/h1-4,8H,5-6,11H2,(H,12,13);1H
• InChIKey: TXSFUPUQVBZDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-(2-Aminoethyl)-1,3-dihydro-2H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD01233514
• PubChem SID: 162060462
• PubChem CID: 11701292

CALCULATED PROPERTIES

• Acid pKa: 13.19207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4953516
• LogD (pH = 7.4): -1.8130397
• Log P: 0.51604474
• Molar Refractivity: 52.3466 cm^3
• Polarizability: 19.683167 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds