1-(piperidin-3-yl)-2,3-dihydro-1H-indole dihydrochloride

• ChemBase ID: 48002
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: N1(c2c(CC1)cccc2)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)N1CCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c1-2-6-13-11(4-1)7-9-15(13)12-5-3-8-14-10-12;;/h1-2,4,6,12,14H,3,5,7-10H2;2*1H
• InChIKey: BQFPALLVJRSJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-yl)-2,3-dihydro-1H-indole dihydrochloride
• IUPAC Traditional name: 1-(piperidin-3-yl)-2,3-dihydroindole dihydrochloride
• Synonyms: 1-(3-Piperidinyl)indoline dihydrochloride

Database IDs

• MDL Number: MFCD13561559
• PubChem SID: 162052765
• PubChem CID: 53407966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.962258
• LogD (pH = 7.4): 0.06559945
• Log P: 2.2223394
• Molar Refractivity: 63.7318 cm^3
• Polarizability: 24.375803 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false