1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1H-indol-3-yl)ethane-1,2-dione

• ChemBase ID: 85228
• Molecular Formular: C21H20BrN3O2
• Molecular Mass: 426.3064
• Monoisotopic Mass: 425.0738889
• SMILES: N1(C(=O)C(=O)c2c[nH]c3ccc(cc23)Br)CCN(CC1)Cc1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H20BrN3O2/c22-16-6-7-19-17(12-16)18(13-23-19)20(26)21(27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12-13,23H,8-11,14H2
• InChIKey: MCJDTUYDKDZHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1H-indol-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1H-indol-3-yl)ethane-1,2-dione
• Synonyms: 1-(4-Benzylpiperazino)-2-(5-bromo-1H-indol-3-yl)ethane-1,2-dione

Database IDs

• MDL Number: MFCD00832285
• PubChem SID: 162072344
• PubChem CID: 2795234

CALCULATED PROPERTIES

• Acid pKa: 12.21934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8222566
• LogD (pH = 7.4): 3.5455444
• Log P: 3.5700042
• Molar Refractivity: 109.2433 cm^3
• Polarizability: 42.751198 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true