5-[(1H-indol-3-yl)methyl]piperazin-2-one

• ChemBase ID: 808197
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: C1(=O)CNC(CN1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CNC(CN1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H15N3O/c17-13-8-14-10(7-16-13)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,14-15H,5,7-8H2,(H,16,17)
• InChIKey: UKDJHGDRRPFEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1H-indol-3-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 5-(1H-indol-3-ylmethyl)piperazin-2-one
• Synonyms: 5-(1H-INDOL-3-YLMETHYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.5537405
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.8298486
• LogD (pH = 7.4): 0.54854447
• Log P: 0.7019767
• Molar Refractivity: 65.6522 cm^3
• Polarizability: 26.761545 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%