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

C27H34N6O4Si — CID 66990281

IUPACethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2[nH]1
InChIInChI=1S/C27H34N6O4Si/c1-6-37-27(35)22-14-20-13-21(16-29-24(20)31-22)23-18(2)33(17-36-11-12-38(3,4)5)25(32-23)26(34)30-15-19-7-9-28-10-8-19/h7-10,13-14,16H,6,11-12,15,17H2,1-5H3,(H,29,31)(H,30,34)
InChIKeyHSXLXHWBXOXGIU-UHFFFAOYSA-N
MW534.69 g/mol
LogP4.55
Rot. Bonds11

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

ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 66990281) has the molecular formula C27H34N6O4Si and a molecular weight of 534.69 g/mol. Its IUPAC name is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID66990281
Molecular FormulaC27H34N6O4Si
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Nameethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2[nH]1
InChIInChI=1S/C27H34N6O4Si/c1-6-37-27(35)22-14-20-13-21(16-29-24(20)31-22)23-18(2)33(17-36-11-12-38(3,4)5)25(32-23)26(34)30-15-19-7-9-28-10-8-19/h7-10,13-14,16H,6,11-12,15,17H2,1-5H3,(H,29,31)(H,30,34)
InChIKeyHSXLXHWBXOXGIU-UHFFFAOYSA-N
XLogP4.55
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 66990281) is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-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-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)n(COCC[Si](C)(C)C)c3C)cnc2[nH]1.
What is the InChIKey of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is HSXLXHWBXOXGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4Si/c1-6-37-27(35)22-14-20-13-21(16-29-24(20)31-22)23-18(2)33(17-36-11-12-38(3,4)5)25(32-23)26(34)30-15-19-7-9-28-10-8-19/h7-10,13-14,16H,6,11-12,15,17H2,1-5H3,(H,29,31)(H,30,34).
What are the key properties of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 534.69 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 66990281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).