3-[(piperazin-2-yl)methyl]-1H-indole

• ChemBase ID: 808076
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1c(c2ccccc2[nH]1)CC1CNCCN1
• Canonical SMILES: C1CNC(CN1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H17N3/c1-2-4-13-12(3-1)10(8-16-13)7-11-9-14-5-6-15-11/h1-4,8,11,14-16H,5-7,9H2
• InChIKey: ODKQLQNWOTWGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(piperazin-2-yl)methyl]-1H-indole
• IUPAC Traditional name: 3-(piperazin-2-ylmethyl)-1H-indole
• Synonyms: 3-PIPERAZIN-2-YLMETHYL-1H-INDOLE

Database IDs

• CAS Number: 684283-08-7

CALCULATED PROPERTIES

• Acid pKa: 17.11739
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8629637
• LogD (pH = 7.4): -0.5700886
• Log P: 1.4428566
• Molar Refractivity: 65.5731 cm^3
• Polarizability: 27.073727 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%