5-bromo-3,3-diethyl-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 238326
• Molecular Formular: C12H17BrClN
• Molecular Mass: 290.62708
• Monoisotopic Mass: 289.02328923
• SMILES: c12C(CNc1ccc(c2)Br)(CC)CC.Cl
• Canonical SMILES: CCC1(CC)CNc2c1cc(Br)cc2.Cl
• InChI: InChI=1S/C12H16BrN.ClH/c1-3-12(4-2)8-14-11-6-5-9(13)7-10(11)12;/h5-7,14H,3-4,8H2,1-2H3;1H
• InChIKey: SEOHTIZICIPHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,3-diethyl-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 5-bromo-3,3-diethyl-1,2-dihydroindole hydrochloride
• Synonyms: 5-bromo-3,3-diethyl-2,3-dihydro-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD22375373
• PubChem SID: 164294236
• PubChem CID: 71756148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8581767
• LogD (pH = 7.4): 3.886404
• Log P: 3.886776
• Molar Refractivity: 65.2559 cm^3
• Polarizability: 24.410265 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 5.037

Product Information

• Purity: 95%