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

• ChemBase ID: 85227
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: [N+](=O)(c1cc2c(cc1)[nH]cc2C(=O)C(=O)N1CCN(CC1)Cc1ccccc1)[O-]
• Canonical SMILES: O=C(C(=O)c1c[nH]c2c1cc(cc2)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H20N4O4/c26-20(18-13-22-19-7-6-16(25(28)29)12-17(18)19)21(27)24-10-8-23(9-11-24)14-15-4-2-1-3-5-15/h1-7,12-13,22H,8-11,14H2
• InChIKey: SOEXVPNBOCPABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935748
• PubChem SID: 162072343
• PubChem CID: 2795233

CALCULATED PROPERTIES

• Acid pKa: 11.422522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.009956
• LogD (pH = 7.4): 2.7178228
• Log P: 2.741236
• Molar Refractivity: 108.9452 cm^3
• Polarizability: 41.938755 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant