6-(piperazine-1-carbonyl)-1H-indole

• ChemBase ID: 10458
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: C(=O)(c1cc2c(cc1)cc[nH]2)N1CCNCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCNCC1
• InChI: InChI=1S/C13H15N3O/c17-13(16-7-5-14-6-8-16)11-2-1-10-3-4-15-12(10)9-11/h1-4,9,14-15H,5-8H2
• InChIKey: USRKDEZHNHRTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 6-(piperazine-1-carbonyl)-1H-indole
• Synonyms: 6-[(Piperazin-1-yl)carbonyl]-1H-indole

Database IDs

• CAS Number: 633322-11-9
• MDL Number: MFCD01765613
• PubChem SID: 160973765
• PubChem CID: 2760994

CALCULATED PROPERTIES

• Acid pKa: 15.055175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4399395
• LogD (pH = 7.4): 0.27395076
• Log P: 0.8340719
• Molar Refractivity: 66.7717 cm^3
• Polarizability: 26.543125 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false