2-(1H-indol-3-yl)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 260124
• Molecular Formular: C14H18ClN3O
• Molecular Mass: 279.76522
• Monoisotopic Mass: 279.11383989
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C14H17N3O.ClH/c18-14(17-7-5-15-6-8-17)9-11-10-16-13-4-2-1-3-12(11)13;/h1-4,10,15-16H,5-9H2;1H
• InChIKey: HBMQHDXOUGLSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-(piperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-(1H-indol-3-yl)-1-(piperazin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD12197122
• PubChem SID: 164316034
• PubChem CID: 45791501

CALCULATED PROPERTIES

• Acid pKa: 16.057808
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4606436
• LogD (pH = 7.4): 0.25340733
• Log P: 0.81423724
• Molar Refractivity: 70.8231 cm^3
• Polarizability: 28.606722 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%