ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C28H35N5O4Si — CID 58506232

About ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 58506232) has the molecular formula C28H35N5O4Si and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 58506232
• Molecular Formula: C28H35N5O4Si
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.25
• IUPAC Name: ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2[nH]1
• InChI: InChI=1S/C28H35N5O4Si/c1-6-37-28(35)23-16-21-15-22(17-30-26(21)31-23)25-19(2)33(18-36-13-14-38(3,4)5)27(32-25)24(34)8-7-20-9-11-29-12-10-20/h9-12,15-17H,6-8,13-14,18H2,1-5H3,(H,30,31)
• InChIKey: BZIOQVAUTBRDST-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 58506232) is ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2[nH]1.

What is the InChIKey of ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is BZIOQVAUTBRDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4Si/c1-6-37-28(35)23-16-21-15-22(17-30-26(21)31-23)25-19(2)33(18-36-13-14-38(3,4)5)27(32-25)24(34)8-7-20-9-11-29-12-10-20/h9-12,15-17H,6-8,13-14,18H2,1-5H3,(H,30,31).

What are the key properties of ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 58506232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).