3-amino-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one hydrochloride

• ChemBase ID: 48809
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(C(=O)CCN)c2c(CC1)cccc2.Cl
• Canonical SMILES: NCCC(=O)N1CCc2c1cccc2.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-7-5-11(14)13-8-6-9-3-1-2-4-10(9)13;/h1-4H,5-8,12H2;1H
• InChIKey: HIGFJUSEXHRPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,3-dihydro-1H-indol-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(2,3-dihydroindol-1-yl)propan-1-one hydrochloride
• Synonyms: 3-Amino-1-(2,3-dihydro-1H-indol-1-yl)-1-propanone hydrochloride; 3-amino-1-(indolin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD13562059
• PubChem SID: 162053572
• PubChem CID: 51051993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5061786
• LogD (pH = 7.4): -1.2831576
• Log P: 0.42779365
• Molar Refractivity: 55.4056 cm^3
• Polarizability: 21.526966 Å^3
• Polar Surface Area: 46.33 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