4-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-1-one

• ChemBase ID: 221257
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)C(C)C)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C(C)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c1-15(2)20(25)23-12-10-22(11-13-23)19(24)9-5-6-16-14-21-18-8-4-3-7-17(16)18/h3-4,7-8,14-15,21H,5-6,9-13H2,1-2H3
• InChIKey: JMMSFGIEPDFXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-1-one

Database IDs

• PubChem SID: 164277167
• PubChem CID: 18159896

CALCULATED PROPERTIES

• Acid pKa: 16.170927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5568376
• LogD (pH = 7.4): 2.556839
• Log P: 2.556839
• Molar Refractivity: 98.7924 cm^3
• Polarizability: 39.32319 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds