2-(piperazine-1-carbonyl)-1H-indole hydrochloride

• ChemBase ID: 267431
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C13H15N3O.ClH/c17-13(16-7-5-14-6-8-16)12-9-10-3-1-2-4-11(10)15-12;/h1-4,9,14-15H,5-8H2;1H
• InChIKey: RVRINISKQQDUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazine-1-carbonyl)-1H-indole hydrochloride
• IUPAC Traditional name: 2-(piperazine-1-carbonyl)-1H-indole hydrochloride
• Synonyms: 2-[(piperazin-1-yl)carbonyl]-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD09797359
• PubChem SID: 164323341
• PubChem CID: 47003021

CALCULATED PROPERTIES

• Acid pKa: 12.326648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5198797
• LogD (pH = 7.4): 0.19399521
• Log P: 0.754073
• Molar Refractivity: 66.6492 cm^3
• Polarizability: 26.547977 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%