methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate

C22H25ClFN3O5Si — CID 59304979

IUPACmethyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate
SMILESCOC(=O)C(c1ccc([N+](=O)[O-])cc1F)c1cc(Cl)nc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C22H25ClFN3O5Si/c1-31-22(28)20(16-6-5-14(27(29)30)11-18(16)24)17-12-19(23)25-21-15(17)7-8-26(21)13-32-9-10-33(2,3)4/h5-8,11-12,20H,9-10,13H2,1-4H3
InChIKeyOIMQLPSLUPOGFY-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.35
Rot. Bonds9

About methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate

methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate (PubChem CID 59304979) has the molecular formula C22H25ClFN3O5Si and a molecular weight of 494.00 g/mol. Its IUPAC name is methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate
PubChem CID59304979
Molecular FormulaC22H25ClFN3O5Si
Molecular Weight494.00 g/mol
Exact Mass493.12
IUPAC Namemethyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate
SMILESCOC(=O)C(c1ccc([N+](=O)[O-])cc1F)c1cc(Cl)nc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C22H25ClFN3O5Si/c1-31-22(28)20(16-6-5-14(27(29)30)11-18(16)24)17-12-19(23)25-21-15(17)7-8-26(21)13-32-9-10-33(2,3)4/h5-8,11-12,20H,9-10,13H2,1-4H3
InChIKeyOIMQLPSLUPOGFY-UHFFFAOYSA-N
XLogP5.35
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-4-nitroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 131736189
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71258387
trimethyl-[2-[[3-(5-nitro-2-pyridinyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl]silane
CID 58078630
2-hydrazinyl-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800678
2-[(2-chloro-4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 87223684
trimethyl-[2-[(5-nitroindazol-2-yl)methoxy]ethyl]silane
CID 11637903
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
1-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]propan-1-one
CID 71258460
5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile
CID 142518646
5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 142518616
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 150833204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate?
The IUPAC name of methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate (CID 59304979) is methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate?
The canonical SMILES for methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate is COC(=O)C(c1ccc([N+](=O)[O-])cc1F)c1cc(Cl)nc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate?
The InChIKey is OIMQLPSLUPOGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O5Si/c1-31-22(28)20(16-6-5-14(27(29)30)11-18(16)24)17-12-19(23)25-21-15(17)7-8-26(21)13-32-9-10-33(2,3)4/h5-8,11-12,20H,9-10,13H2,1-4H3.
What are the key properties of methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate?
methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate has a molecular weight of 494.00 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-nitrophenyl)acetate is sourced from PubChem (CID 59304979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).