2-(4-methylpiperazine-1-carbonyl)-1H-indole

• ChemBase ID: 289938
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: O=C(c1[nH]c2c(c1)cccc2)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13/h2-5,10,15H,6-9H2,1H3
• InChIKey: YHFMZBHLJMFAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 2-(4-methylpiperazine-1-carbonyl)-1H-indole
• Synonyms: (1H-Indol-2-yl)(4-methylpiperazin-1-yl)methanone

Database IDs

• CAS Number: 73187-30-1
• PubChem SID: 180675469
• PubChem CID: 4060730

CALCULATED PROPERTIES

• Acid pKa: 12.326613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21495123
• LogD (pH = 7.4): 1.032486
• Log P: 1.137121
• Molar Refractivity: 71.9439 cm^3
• Polarizability: 28.393543 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%