1-(5-amino-2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 16504
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: c12N(C(Cc1cc(cc2)N)C)C(=O)C.Cl
• Canonical SMILES: Nc1ccc2c(c1)CC(N2C(=O)C)C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-7-5-9-6-10(12)3-4-11(9)13(7)8(2)14;/h3-4,6-7H,5,12H2,1-2H3;1H
• InChIKey: SEKXRJQZLFSTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)ethanone hydrochloride
• Synonyms: 1-(5-Amino-2-methyl-2,3-dihydro-indol-1-yl)-ethanone hydrochloride

Database IDs

• MDL Number: MFCD11506362
• PubChem SID: 160979811
• PubChem CID: 46735526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69249237
• LogD (pH = 7.4): 0.7024316
• Log P: 0.7025598
• Molar Refractivity: 56.4657 cm^3
• Polarizability: 21.137064 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false