3-(piperazin-1-ylmethyl)-1H-indole hydrochloride

• ChemBase ID: 37822
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: c1ccc2c(c1)c(c[nH]2)CN1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C13H17N3.ClH/c1-2-4-13-12(3-1)11(9-15-13)10-16-7-5-14-6-8-16;/h1-4,9,14-15H,5-8,10H2;1H
• InChIKey: ZEUPEPGWIHGGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-ylmethyl)-1H-indole hydrochloride
• IUPAC Traditional name: 3-(piperazin-1-ylmethyl)-1H-indole hydrochloride
• Synonyms: 3-(Piperazin-1-ylmethyl)-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD12028333
• PubChem SID: 161001129
• PubChem CID: 46737024

CALCULATED PROPERTIES

• Acid pKa: 15.973106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.864603
• LogD (pH = 7.4): -0.50730973
• Log P: 1.4774762
• Molar Refractivity: 66.4426 cm^3
• Polarizability: 27.154224 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false