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

• ChemBase ID: 80273
• Molecular Formular: C21H20BrN3O3
• Molecular Mass: 442.3058
• Monoisotopic Mass: 441.06880352
• SMILES: N1(C(=O)C(=O)c2c[nH]c3ccc(cc23)Br)CCN(c2ccccc2OC)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C21H20BrN3O3/c1-28-19-5-3-2-4-18(19)24-8-10-25(11-9-24)21(27)20(26)16-13-23-17-7-6-14(22)12-15(16)17/h2-7,12-13,23H,8-11H2,1H3
• InChIKey: LKFFCWKWDKOYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829499
• PubChem SID: 162067393
• PubChem CID: 2775967

CALCULATED PROPERTIES

• Acid pKa: 12.219336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5787518
• LogD (pH = 7.4): 3.578971
• Log P: 3.5789802
• Molar Refractivity: 111.5924 cm^3
• Polarizability: 43.08716 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true