5-ethyl-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 255059
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c12c(cc(cc2)CC)CCN1.Cl
• Canonical SMILES: CCc1ccc2c(c1)CCN2.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-2-8-3-4-10-9(7-8)5-6-11-10;/h3-4,7,11H,2,5-6H2,1H3;1H
• InChIKey: OSUWMCISDOAQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 5-ethyl-2,3-dihydro-1H-indole hydrochloride
• Synonyms: 5-ethylindoline hydrochloride

Database IDs

• MDL Number: MFCD09971400
• PubChem SID: 164310969
• PubChem CID: 43810530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3251736
• LogD (pH = 7.4): 2.4421854
• Log P: 2.4439025
• Molar Refractivity: 49.2036 cm^3
• Polarizability: 17.97589 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.804

Product Information

• Purity: 95%