2-tert-butyl-7-(4-methylpiperazin-1-yl)-4-nitro-1H-indole

• ChemBase ID: 22570
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: [nH]1c(cc2c(ccc(c12)N1CCN(CC1)C)[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(c2c1[nH]c(c2)C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C17H24N4O2/c1-17(2,3)15-11-12-13(21(22)23)5-6-14(16(12)18-15)20-9-7-19(4)8-10-20/h5-6,11,18H,7-10H2,1-4H3
• InChIKey: BCHWSKUMCHMHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-7-(4-methylpiperazin-1-yl)-4-nitro-1H-indole
• IUPAC Traditional name: 2-tert-butyl-7-(4-methylpiperazin-1-yl)-4-nitro-1H-indole
• Synonyms: 2-tert-Butyl-7-(1-methylpiperazin-4-yl)-4-nitroindole

Database IDs

• MDL Number: MFCD09997082
• PubChem SID: 160985877
• PubChem CID: 28306258

CALCULATED PROPERTIES

• Acid pKa: 14.30697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2374215
• LogD (pH = 7.4): 2.9466877
• Log P: 3.4322128
• Molar Refractivity: 93.4913 cm^3
• Polarizability: 35.829533 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false