3-[2-(1,3-thiazolidin-3-yl)ethyl]-1H-indole hydrochloride

• ChemBase ID: 180830
• Molecular Formular: C13H17ClN2S
• Molecular Mass: 268.80548
• Monoisotopic Mass: 268.08009723
• SMILES: [nH]1cc(c2c1cccc2)CCN1CSCC1.Cl
• Canonical SMILES: C1SCN(C1)CCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C13H16N2S.ClH/c1-2-4-13-12(3-1)11(9-14-13)5-6-15-7-8-16-10-15;/h1-4,9,14H,5-8,10H2;1H
• InChIKey: NSTMCBCPVOCNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,3-thiazolidin-3-yl)ethyl]-1H-indole hydrochloride
• IUPAC Traditional name: 3-[2-(1,3-thiazolidin-3-yl)ethyl]-1H-indole hydrochloride

Database IDs

• PubChem SID: 164236740
• PubChem CID: 12357170

CALCULATED PROPERTIES

• Acid pKa: 17.164341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.090778
• LogD (pH = 7.4): 2.4319458
• Log P: 2.568267
• Molar Refractivity: 70.743 cm^3
• Polarizability: 28.601265 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds