2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C19H21BrFN3O4Si — CID 21081597

IUPAC2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc21
InChIInChI=1S/C19H21BrFN3O4Si/c1-29(2,3)9-8-27-12-23-11-14(20)18-17(6-7-22-19(18)23)28-16-5-4-13(24(25)26)10-15(16)21/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyNIVMVJWSOCFUCV-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.95
Rot. Bonds8

About 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 21081597) has the molecular formula C19H21BrFN3O4Si and a molecular weight of 482.38 g/mol. Its IUPAC name is 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID21081597
Molecular FormulaC19H21BrFN3O4Si
Molecular Weight482.38 g/mol
Exact Mass481.05
IUPAC Name2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc21
InChIInChI=1S/C19H21BrFN3O4Si/c1-29(2,3)9-8-27-12-23-11-14(20)18-17(6-7-22-19(18)23)28-16-5-4-13(24(25)26)10-15(16)21/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyNIVMVJWSOCFUCV-UHFFFAOYSA-N
XLogP5.95
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 21081597) is 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(Br)c2c(Oc3ccc([N+](=O)[O-])cc3F)ccnc21.
What is the InChIKey of 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is NIVMVJWSOCFUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O4Si/c1-29(2,3)9-8-27-12-23-11-14(20)18-17(6-7-22-19(18)23)28-16-5-4-13(24(25)26)10-15(16)21/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 482.38 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(2-fluoro-4-nitrophenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 21081597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).