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

C24H30BFN2O3Si — CID 89234681

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

2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 89234681) has the molecular formula C24H30BFN2O3Si and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 89234681
• Molecular Formula: C24H30BFN2O3Si
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.21
• IUPAC Name: 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: C=C1OB(c2cnc3c(c2)c(-c2ccccc2F)cn3COCC[Si](C)(C)C)OC1(C)C
• InChI: InChI=1S/C24H30BFN2O3Si/c1-17-24(2,3)31-25(30-17)18-13-20-21(19-9-7-8-10-22(19)26)15-28(23(20)27-14-18)16-29-11-12-32(4,5)6/h7-10,13-15H,1,11-12,16H2,2-6H3
• InChIKey: GOMQZJLMYAHWQN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 89234681) is 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C=C1OB(c2cnc3c(c2)c(-c2ccccc2F)cn3COCC[Si](C)(C)C)OC1(C)C.

What is the InChIKey of 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is GOMQZJLMYAHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BFN2O3Si/c1-17-24(2,3)31-25(30-17)18-13-20-21(19-9-7-8-10-22(19)26)15-28(23(20)27-14-18)16-29-11-12-32(4,5)6/h7-10,13-15H,1,11-12,16H2,2-6H3.

What are the key properties of 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 452.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 89234681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).