1-{4-[4-(1H-indol-3-yl)butanoyl]piperazin-1-yl}-3-methylbutan-1-one

• ChemBase ID: 220667
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)CC(C)C)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)C(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)14-21(26)24-12-10-23(11-13-24)20(25)9-5-6-17-15-22-19-8-4-3-7-18(17)19/h3-4,7-8,15-16,22H,5-6,9-14H2,1-2H3
• InChIKey: QBLGTDZPHVTFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(1H-indol-3-yl)butanoyl]piperazin-1-yl}-3-methylbutan-1-one
• IUPAC Traditional name: 1-{4-[4-(1H-indol-3-yl)butanoyl]piperazin-1-yl}-3-methylbutan-1-one

Database IDs

• PubChem SID: 164276577
• PubChem CID: 42506683

CALCULATED PROPERTIES

• Acid pKa: 16.170927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7454386
• LogD (pH = 7.4): 2.7454405
• Log P: 2.7454405
• Molar Refractivity: 103.3675 cm^3
• Polarizability: 41.16769 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds