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

• ChemBase ID: 60265
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCNCC1
• InChI: InChI=1S/C13H15N3O/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
• InChIKey: FIVCRRVYLAXYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 2-(piperazine-1-carbonyl)-1H-indole
• Synonyms: 2-(Piperazin-1-ylcarbonyl)-1H-indole

Database IDs

• CAS Number: 136818-95-6
• MDL Number: MFCD00227076
• PubChem SID: 162026006
• PubChem CID: 921599

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false