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

• ChemBase ID: 48896
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N1(C(=O)C(Cc2ccccc2)N)c2c(CC1)cccc2.Cl
• Canonical SMILES: NC(C(=O)N1CCc2c1cccc2)Cc1ccccc1.Cl
• InChI: InChI=1S/C17H18N2O.ClH/c18-15(12-13-6-2-1-3-7-13)17(20)19-11-10-14-8-4-5-9-16(14)19;/h1-9,15H,10-12,18H2;1H
• InChIKey: MMWSZKFFQMOFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562144
• PubChem SID: 162053659
• PubChem CID: 53408985

CALCULATED PROPERTIES

• Acid pKa: 17.284597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.032847613
• LogD (pH = 7.4): 1.7270855
• Log P: 2.4158716
• Molar Refractivity: 79.8191 cm^3
• Polarizability: 31.145725 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false