phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate

C27H27BrF2N2O4Si — CID 167614825

About phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate

phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate (PubChem CID 167614825) has the molecular formula C27H27BrF2N2O4Si and a molecular weight of 589.51 g/mol. Its IUPAC name is phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate.

Molecular Properties

• Compound Name: phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate
• PubChem CID: 167614825
• Molecular Formula: C27H27BrF2N2O4Si
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.09
• IUPAC Name: phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate
• SMILES: C[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(CC(=O)Oc4ccccc4)cc3F)ccnc21
• InChI: InChI=1S/C27H27BrF2N2O4Si/c1-37(2,3)12-11-34-17-32-16-20(28)25-23(9-10-31-27(25)32)36-26-21(29)13-18(14-22(26)30)15-24(33)35-19-7-5-4-6-8-19/h4-10,13-14,16H,11-12,15,17H2,1-3H3
• InChIKey: LPABJOSSQIGCPX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate?

The IUPAC name of phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate (CID 167614825) is phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate.

What is the SMILES notation for phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate?

The canonical SMILES for phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate is C[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(CC(=O)Oc4ccccc4)cc3F)ccnc21.

What is the InChIKey of phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate?

The InChIKey is LPABJOSSQIGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF2N2O4Si/c1-37(2,3)12-11-34-17-32-16-20(28)25-23(9-10-31-27(25)32)36-26-21(29)13-18(14-22(26)30)15-24(33)35-19-7-5-4-6-8-19/h4-10,13-14,16H,11-12,15,17H2,1-3H3.

What are the key properties of phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate?

phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate has a molecular weight of 589.51 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate is sourced from PubChem (CID 167614825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).