4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one

C24H28N2O3SSi — CID 158402235

IUPAC4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one
SMILESC[Si](C)(C)CCOCn1cc(C(=O)c2nc(C3=CCC(=O)CC3)cs2)c2ccccc21
InChIInChI=1S/C24H28N2O3SSi/c1-31(2,3)13-12-29-16-26-14-20(19-6-4-5-7-22(19)26)23(28)24-25-21(15-30-24)17-8-10-18(27)11-9-17/h4-8,14-15H,9-13,16H2,1-3H3
InChIKeyGYGAPUYXAIWDAX-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.78
Rot. Bonds8

About 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one

4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one (PubChem CID 158402235) has the molecular formula C24H28N2O3SSi and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one
PubChem CID158402235
Molecular FormulaC24H28N2O3SSi
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one
SMILESC[Si](C)(C)CCOCn1cc(C(=O)c2nc(C3=CCC(=O)CC3)cs2)c2ccccc21
InChIInChI=1S/C24H28N2O3SSi/c1-31(2,3)13-12-29-16-26-14-20(19-6-4-5-7-22(19)26)23(28)24-25-21(15-30-24)17-8-10-18(27)11-9-17/h4-8,14-15H,9-13,16H2,1-3H3
InChIKeyGYGAPUYXAIWDAX-UHFFFAOYSA-N
XLogP5.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]acetic acid
CID 22170985
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829971
[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829906
ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 159174881
methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 142391643
[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829919
3-methoxy-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 10690680
[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829925
trimethyl-[2-[(3-tributylstannylindol-1-yl)methoxy]ethyl]silane
CID 177464058
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 25215540
ethyl 5-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrole-4-carboxylate;ethyl 3-(4-phenyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 159583963
3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
CID 155269976

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one?
The IUPAC name of 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one (CID 158402235) is 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one is C[Si](C)(C)CCOCn1cc(C(=O)c2nc(C3=CCC(=O)CC3)cs2)c2ccccc21.
What is the InChIKey of 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one?
The InChIKey is GYGAPUYXAIWDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3SSi/c1-31(2,3)13-12-29-16-26-14-20(19-6-4-5-7-22(19)26)23(28)24-25-21(15-30-24)17-8-10-18(27)11-9-17/h4-8,14-15H,9-13,16H2,1-3H3.
What are the key properties of 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one?
4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one has a molecular weight of 452.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 158402235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).