ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate

C20H28N4O3Si — CID 90181096

IUPACethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-n3cnc(C)c3)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C20H28N4O3Si/c1-6-27-20(25)18-11-16-17(24(18)14-26-9-10-28(3,4)5)7-8-19(22-16)23-12-15(2)21-13-23/h7-8,11-13H,6,9-10,14H2,1-5H3
InChIKeyMZKZVOFPBXHORP-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.02
Rot. Bonds8

About ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 90181096) has the molecular formula C20H28N4O3Si and a molecular weight of 400.56 g/mol. Its IUPAC name is ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID90181096
Molecular FormulaC20H28N4O3Si
Molecular Weight400.56 g/mol
Exact Mass400.19
IUPAC Nameethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-n3cnc(C)c3)ccc2n1COCC[Si](C)(C)C
InChIInChI=1S/C20H28N4O3Si/c1-6-27-20(25)18-11-16-17(24(18)14-26-9-10-28(3,4)5)7-8-19(22-16)23-12-15(2)21-13-23/h7-8,11-13H,6,9-10,14H2,1-5H3
InChIKeyMZKZVOFPBXHORP-UHFFFAOYSA-N
XLogP4.02
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate (CID 90181096) is ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1cc2nc(-n3cnc(C)c3)ccc2n1COCC[Si](C)(C)C.
What is the InChIKey of ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is MZKZVOFPBXHORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3Si/c1-6-27-20(25)18-11-16-17(24(18)14-26-9-10-28(3,4)5)7-8-19(22-16)23-12-15(2)21-13-23/h7-8,11-13H,6,9-10,14H2,1-5H3.
What are the key properties of ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylimidazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 90181096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).