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

• ChemBase ID: 48838
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: N1(C(=O)C(N)C(C)C)c2c(CC1)cccc2.Cl
• Canonical SMILES: CC(C(C(=O)N1CCc2c1cccc2)N)C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-9(2)12(14)13(16)15-8-7-10-5-3-4-6-11(10)15;/h3-6,9,12H,7-8,14H2,1-2H3;1H
• InChIKey: DZQGMUWVRLYLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562087
• PubChem SID: 162053601
• PubChem CID: 53408984

CALCULATED PROPERTIES

• Acid pKa: 17.97071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9821548
• LogD (pH = 7.4): 0.6579194
• Log P: 1.6470404
• Molar Refractivity: 64.1957 cm^3
• Polarizability: 25.214739 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