3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol

C16H23BrF2N2O3Si — CID 150338207

IUPAC3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol
SMILESC[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCO)nc21
InChIInChI=1S/C16H23BrF2N2O3Si/c1-25(2,3)9-8-23-11-21-6-4-12-10-13(17)15(20-14(12)21)24-16(18,19)5-7-22/h4,6,10,22H,5,7-9,11H2,1-3H3
InChIKeyGRDDFZWQJZPHQB-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.47
Rot. Bonds9

About 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol

3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol (PubChem CID 150338207) has the molecular formula C16H23BrF2N2O3Si and a molecular weight of 437.36 g/mol. Its IUPAC name is 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol
PubChem CID150338207
Molecular FormulaC16H23BrF2N2O3Si
Molecular Weight437.36 g/mol
Exact Mass436.06
IUPAC Name3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol
SMILESC[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCO)nc21
InChIInChI=1S/C16H23BrF2N2O3Si/c1-25(2,3)9-8-23-11-21-6-4-12-10-13(17)15(20-14(12)21)24-16(18,19)5-7-22/h4,6,10,22H,5,7-9,11H2,1-3H3
InChIKeyGRDDFZWQJZPHQB-UHFFFAOYSA-N
XLogP4.47
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol?
The IUPAC name of 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol (CID 150338207) is 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol.
What is the SMILES notation for 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol?
The canonical SMILES for 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol is C[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCO)nc21.
What is the InChIKey of 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol?
The InChIKey is GRDDFZWQJZPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF2N2O3Si/c1-25(2,3)9-8-23-11-21-6-4-12-10-13(17)15(20-14(12)21)24-16(18,19)5-7-22/h4,6,10,22H,5,7-9,11H2,1-3H3.
What are the key properties of 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol?
3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol has a molecular weight of 437.36 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropan-1-ol is sourced from PubChem (CID 150338207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).