1-(5-bromo-1H-indol-3-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethane-1,2-dione

• ChemBase ID: 80275
• Molecular Formular: C18H16BrN5O2
• Molecular Mass: 414.25594
• Monoisotopic Mass: 413.04873678
• SMILES: N1(C(=O)C(=O)c2c[nH]c3ccc(cc23)Br)CCN(c2ncccn2)CC1
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H16BrN5O2/c19-12-2-3-15-13(10-12)14(11-22-15)16(25)17(26)23-6-8-24(9-7-23)18-20-4-1-5-21-18/h1-5,10-11,22H,6-9H2
• InChIKey: WFTRYJQGICOVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1H-indol-3-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(5-bromo-1H-indol-3-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethane-1,2-dione
• Synonyms: 1-(5-Bromoindol-3-yl)-2-(4-pyrimidin-2-ylpiperazino)ethane-1,2-dione

Database IDs

• MDL Number: MFCD00829501
• PubChem SID: 162067395
• PubChem CID: 2775969

CALCULATED PROPERTIES

• Acid pKa: 12.219335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4898074
• LogD (pH = 7.4): 2.491894
• Log P: 2.4919271
• Molar Refractivity: 101.7395 cm^3
• Polarizability: 38.83249 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant