4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide

C27H35ClN4O3Si — CID 69228643

About 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide

4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide (PubChem CID 69228643) has the molecular formula C27H35ClN4O3Si and a molecular weight of 527.14 g/mol. Its IUPAC name is 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide
• PubChem CID: 69228643
• Molecular Formula: C27H35ClN4O3Si
• Molecular Weight: 527.14 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide
• SMILES: Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(C(=O)Nc2ccc(NCCO[Si](C)(C)C(C)(C)C)cc2)c1
• InChI: InChI=1S/C27H35ClN4O3Si/c1-27(2,3)36(5,6)35-16-15-29-20-11-13-22(14-12-20)31-26(34)24-18-32(4)17-23(24)25(33)30-21-9-7-19(28)8-10-21/h7-14,17-18,29H,15-16H2,1-6H3,(H,30,33)(H,31,34)
• InChIKey: HUYUNOXHJONNNR-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 84.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.14
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide?

The IUPAC name of 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide (CID 69228643) is 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide.

What is the SMILES notation for 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide?

The canonical SMILES for 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide is Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(C(=O)Nc2ccc(NCCO[Si](C)(C)C(C)(C)C)cc2)c1.

What is the InChIKey of 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide?

The InChIKey is HUYUNOXHJONNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3Si/c1-27(2,3)36(5,6)35-16-15-29-20-11-13-22(14-12-20)31-26(34)24-18-32(4)17-23(24)25(33)30-21-9-7-19(28)8-10-21/h7-14,17-18,29H,15-16H2,1-6H3,(H,30,33)(H,31,34).

What are the key properties of 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide?

4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide has a molecular weight of 527.14 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]phenyl]-3-N-(4-chlorophenyl)-1-methylpyrrole-3,4-dicarboxamide is sourced from PubChem (CID 69228643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).