1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

C33H43N5O6Si — CID 58506115

About 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (PubChem CID 58506115) has the molecular formula C33H43N5O6Si and a molecular weight of 633.82 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
• PubChem CID: 58506115
• Molecular Formula: C33H43N5O6Si
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.30
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
• SMILES: CCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H43N5O6Si/c1-9-43-31(40)27-20-25-26(38(27)32(41)44-33(3,4)5)12-11-24(35-25)29-22(2)37(21-42-18-19-45(6,7)8)30(36-29)28(39)13-10-23-14-16-34-17-15-23/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3
• InChIKey: MQKRYEXLXVJLKQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 127.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (CID 58506115) is 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.

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

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is CCOC(=O)c1cc2nc(-c3nc(C(=O)CCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.

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

The InChIKey is MQKRYEXLXVJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6Si/c1-9-43-31(40)27-20-25-26(38(27)32(41)44-33(3,4)5)12-11-24(35-25)29-22(2)37(21-42-18-19-45(6,7)8)30(36-29)28(39)13-10-23-14-16-34-17-15-23/h11-12,14-17,20H,9-10,13,18-19,21H2,1-8H3.

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

1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate has a molecular weight of 633.82 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 58506115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).