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

• ChemBase ID: 48116
• Molecular Formular: C15H24Cl2N2
• Molecular Mass: 303.27046
• Monoisotopic Mass: 302.13165414
• SMILES: N1(c2c(CC1)cccc2)CCC1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)CCN1CCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C15H22N2.2ClH/c1-2-6-15-14(5-1)8-11-17(15)10-7-13-4-3-9-16-12-13;;/h1-2,5-6,13,16H,3-4,7-12H2;2*1H
• InChIKey: KKWCPTNCOMCADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561658
• PubChem SID: 162052879
• PubChem CID: 53408240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63596046
• LogD (pH = 7.4): -0.19004604
• Log P: 2.6701057
• Molar Refractivity: 73.3716 cm^3
• Polarizability: 28.06877 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false