tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate

C21H29NO3Si — CID 100985229

IUPACtert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate
SMILESCC[Si](CC)(CC)C(=C=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H29NO3Si/c1-7-26(8-2,9-3)19(15-23)17-14-22(20(24)25-21(4,5)6)18-13-11-10-12-16(17)18/h10-14H,7-9H2,1-6H3
InChIKeyLLYJISUHTNUCQR-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate

tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate (PubChem CID 100985229) has the molecular formula C21H29NO3Si and a molecular weight of 371.55 g/mol. Its IUPAC name is tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate
PubChem CID100985229
Molecular FormulaC21H29NO3Si
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Nametert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate
SMILESCC[Si](CC)(CC)C(=C=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H29NO3Si/c1-7-26(8-2,9-3)19(15-23)17-14-22(20(24)25-21(4,5)6)18-13-11-10-12-16(17)18/h10-14H,7-9H2,1-6H3
InChIKeyLLYJISUHTNUCQR-UHFFFAOYSA-N
XLogP5.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 14593498
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CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
CID 163971727
CID 163971727
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
CID 151495035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate (CID 100985229) is tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate is CC[Si](CC)(CC)C(=C=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate?
The InChIKey is LLYJISUHTNUCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3Si/c1-7-26(8-2,9-3)19(15-23)17-14-22(20(24)25-21(4,5)6)18-13-11-10-12-16(17)18/h10-14H,7-9H2,1-6H3.
What are the key properties of tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate?
tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate has a molecular weight of 371.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate is sourced from PubChem (CID 100985229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).