1-(2,3-dihydro-1H-indol-1-yl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 48781
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(c2c(CC1)cccc2)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)N1CCc2c1cccc2.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-12-8-11(14)13-7-6-9-4-2-3-5-10(9)13;/h2-5,12H,6-8H2,1H3;1H
• InChIKey: KEDSVWSQZOYROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-(methylamino)ethanone hydrochloride
• Synonyms: 1-(2,3-Dihydro-1H-indol-1-yl)-2-(methylamino)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD07286204
• PubChem SID: 162053544
• PubChem CID: 16242735

CALCULATED PROPERTIES

• Acid pKa: 17.637861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1663458
• LogD (pH = 7.4): -0.4865697
• Log P: 0.6233613
• Molar Refractivity: 55.4808 cm^3
• Polarizability: 21.526842 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false