2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C26H36N4O3Si — CID 59128693

IUPAC2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(C=C4CCC5(CC4)OCCO5)cc23)cn1
InChIInChI=1S/C26H36N4O3Si/c1-29-17-22(16-28-29)24-18-30(19-31-11-12-34(2,3)4)25-23(24)14-21(15-27-25)13-20-5-7-26(8-6-20)32-9-10-33-26/h13-18H,5-12,19H2,1-4H3
InChIKeyKLZDMRKNOLGMBC-UHFFFAOYSA-N
MW480.69 g/mol
LogP5.45
Rot. Bonds7

About 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 59128693) has the molecular formula C26H36N4O3Si and a molecular weight of 480.69 g/mol. Its IUPAC name is 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID59128693
Molecular FormulaC26H36N4O3Si
Molecular Weight480.69 g/mol
Exact Mass480.26
IUPAC Name2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(C=C4CCC5(CC4)OCCO5)cc23)cn1
InChIInChI=1S/C26H36N4O3Si/c1-29-17-22(16-28-29)24-18-30(19-31-11-12-34(2,3)4)25-23(24)14-21(15-27-25)13-20-5-7-26(8-6-20)32-9-10-33-26/h13-18H,5-12,19H2,1-4H3
InChIKeyKLZDMRKNOLGMBC-UHFFFAOYSA-N
XLogP5.45
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 59128693) is 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(C=C4CCC5(CC4)OCCO5)cc23)cn1.
What is the InChIKey of 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is KLZDMRKNOLGMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3Si/c1-29-17-22(16-28-29)24-18-30(19-31-11-12-34(2,3)4)25-23(24)14-21(15-27-25)13-20-5-7-26(8-6-20)32-9-10-33-26/h13-18H,5-12,19H2,1-4H3.
What are the key properties of 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 480.69 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 59128693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).