2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C25H34BFN2O3Si — CID 59825036

IUPAC2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2ccccc2F)cn3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C25H34BFN2O3Si/c1-24(2)25(3,4)32-26(31-24)18-14-20-21(19-10-8-9-11-22(19)27)16-29(23(20)28-15-18)17-30-12-13-33(5,6)7/h8-11,14-16H,12-13,17H2,1-7H3
InChIKeyRPHJVGYJCMHAKC-UHFFFAOYSA-N
MW468.45 g/mol
LogP5.45
Rot. Bonds7

About 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 59825036) has the molecular formula C25H34BFN2O3Si and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID59825036
Molecular FormulaC25H34BFN2O3Si
Molecular Weight468.45 g/mol
Exact Mass468.24
IUPAC Name2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2ccccc2F)cn3COCC[Si](C)(C)C)OC1(C)C
InChIInChI=1S/C25H34BFN2O3Si/c1-24(2)25(3,4)32-26(31-24)18-14-20-21(19-10-8-9-11-22(19)27)16-29(23(20)28-15-18)17-30-12-13-33(5,6)7/h8-11,14-16H,12-13,17H2,1-7H3
InChIKeyRPHJVGYJCMHAKC-UHFFFAOYSA-N
XLogP5.45
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
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 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 59825036) is 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is CC1(C)OB(c2cnc3c(c2)c(-c2ccccc2F)cn3COCC[Si](C)(C)C)OC1(C)C.
What is the InChIKey of 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is RPHJVGYJCMHAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BFN2O3Si/c1-24(2)25(3,4)32-26(31-24)18-14-20-21(19-10-8-9-11-22(19)27)16-29(23(20)28-15-18)17-30-12-13-33(5,6)7/h8-11,14-16H,12-13,17H2,1-7H3.
What are the key properties of 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 468.45 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 59825036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).