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

• ChemBase ID: 808077
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1cc2ccccc2n1CC1CNCCN1
• Canonical SMILES: C1CNC(CN1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C13H17N3/c1-2-4-13-11(3-1)5-8-16(13)10-12-9-14-6-7-15-12/h1-5,8,12,14-15H,6-7,9-10H2
• InChIKey: GBFDZGDENRZATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 612502-36-0; 1260611-12-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8508242
• LogD (pH = 7.4): -0.5512651
• Log P: 1.4551191
• Molar Refractivity: 65.1912 cm^3
• Polarizability: 27.071613 Å^3
• Polar Surface Area: 28.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%