3-(piperazin-2-yl)-1H-indole

• ChemBase ID: 805664
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1c(c2ccccc2[nH]1)C1CNCCN1
• Canonical SMILES: C1CNC(CN1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H15N3/c1-2-4-11-9(3-1)10(7-15-11)12-8-13-5-6-14-12/h1-4,7,12-15H,5-6,8H2
• InChIKey: OOSXPTBDCRTBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-2-yl)-1H-indole
• IUPAC Traditional name: 3-(piperazin-2-yl)-1H-indole
• Synonyms: 3-PIPERAZIN-2-YL-1H-INDOLE

CALCULATED PROPERTIES

• Acid pKa: 15.916134
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.0475328
• LogD (pH = 7.4): -0.6727356
• Log P: 1.1541953
• Molar Refractivity: 60.8181 cm^3
• Polarizability: 25.30681 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%