3-(piperazine-1-carbonyl)-1H-indole hydrochloride

• ChemBase ID: 258737
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: c1(C(=O)N2CCNCC2)c[nH]c2c1cccc2.Cl
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C13H15N3O.ClH/c17-13(16-7-5-14-6-8-16)11-9-15-12-4-2-1-3-10(11)12;/h1-4,9,14-15H,5-8H2;1H
• InChIKey: GLTOKWKGKSGIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-carbonyl)-1H-indole hydrochloride
• IUPAC Traditional name: 3-(piperazine-1-carbonyl)-1H-indole hydrochloride
• Synonyms: 3-(piperazin-1-ylcarbonyl)-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD11857864
• PubChem SID: 164314647
• PubChem CID: 43810804

CALCULATED PROPERTIES

• Acid pKa: 13.365462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4399388
• LogD (pH = 7.4): 0.27395085
• Log P: 0.8340719
• Molar Refractivity: 66.7717 cm^3
• Polarizability: 26.547998 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%