4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline

C19H23BrFN3O2Si — CID 21081659

IUPAC4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3ccc(N)cc3F)ccnc21
InChIInChI=1S/C19H23BrFN3O2Si/c1-27(2,3)9-8-25-12-24-11-14(20)18-17(6-7-23-19(18)24)26-16-5-4-13(22)10-15(16)21/h4-7,10-11H,8-9,12,22H2,1-3H3
InChIKeyLCZUHOHXDOXXFW-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.62
Rot. Bonds7

About 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline

4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline (PubChem CID 21081659) has the molecular formula C19H23BrFN3O2Si and a molecular weight of 452.40 g/mol. Its IUPAC name is 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline
PubChem CID21081659
Molecular FormulaC19H23BrFN3O2Si
Molecular Weight452.40 g/mol
Exact Mass451.07
IUPAC Name4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3ccc(N)cc3F)ccnc21
InChIInChI=1S/C19H23BrFN3O2Si/c1-27(2,3)9-8-25-12-24-11-14(20)18-17(6-7-23-19(18)24)26-16-5-4-13(22)10-15(16)21/h4-7,10-11H,8-9,12,22H2,1-3H3
InChIKeyLCZUHOHXDOXXFW-UHFFFAOYSA-N
XLogP5.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline?
The IUPAC name of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline (CID 21081659) is 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline.
What is the SMILES notation for 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline?
The canonical SMILES for 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline is C[Si](C)(C)CCOCn1cc(Br)c2c(Oc3ccc(N)cc3F)ccnc21.
What is the InChIKey of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline?
The InChIKey is LCZUHOHXDOXXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O2Si/c1-27(2,3)9-8-25-12-24-11-14(20)18-17(6-7-23-19(18)24)26-16-5-4-13(22)10-15(16)21/h4-7,10-11H,8-9,12,22H2,1-3H3.
What are the key properties of 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline?
4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline has a molecular weight of 452.40 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluoroaniline is sourced from PubChem (CID 21081659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).