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

• ChemBase ID: 269887
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(C(=O)Cc2c1ccc(c2)C(N)C)C.Cl
• Canonical SMILES: O=C1Cc2c(N1C)ccc(c2)C(N)C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-7(12)8-3-4-10-9(5-8)6-11(14)13(10)2;/h3-5,7H,6,12H2,1-2H3;1H
• InChIKey: CSMLKMXPWAUBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-aminoethyl)-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 5-(1-aminoethyl)-1-methyl-3H-indol-2-one hydrochloride
• Synonyms: 5-(1-aminoethyl)-1-methyl-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD17480359
• PubChem SID: 164325797
• PubChem CID: 50988110

CALCULATED PROPERTIES

• Acid pKa: 13.3741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5240526
• LogD (pH = 7.4): -1.724137
• Log P: 0.47845972
• Molar Refractivity: 55.593 cm^3
• Polarizability: 21.5207 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.264

Product Information

• Purity: 95%