ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate

C22H30N2O4SSi — CID 159174881

IUPACethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C
InChIInChI=1S/C22H30N2O4SSi/c1-6-28-22(26)19-15(2)29-21(23-19)20(25)17-13-24(14-27-11-12-30(3,4)5)18-10-8-7-9-16(17)18/h7-10,13,20,25H,6,11-12,14H2,1-5H3
InChIKeyKMDNKFVRHOFCSV-UHFFFAOYSA-N
MW446.65 g/mol
LogP4.98
Rot. Bonds9

About ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 159174881) has the molecular formula C22H30N2O4SSi and a molecular weight of 446.65 g/mol. Its IUPAC name is ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID159174881
Molecular FormulaC22H30N2O4SSi
Molecular Weight446.65 g/mol
Exact Mass446.17
IUPAC Nameethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C
InChIInChI=1S/C22H30N2O4SSi/c1-6-28-22(26)19-15(2)29-21(23-19)20(25)17-13-24(14-27-11-12-30(3,4)5)18-10-8-7-9-16(17)18/h7-10,13,20,25H,6,11-12,14H2,1-5H3
InChIKeyKMDNKFVRHOFCSV-UHFFFAOYSA-N
XLogP4.98
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 156515833
methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate
CID 158770883
2-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]acetic acid
CID 22170985
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 5-(9-methylcarbazol-2-yl)-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
CID 156678798
ethyl 9-(2-trimethylsilylethoxymethyl)pyrido[3,4-b]indole-4-carboxylate
CID 10809190
trimethyl-[2-[(3-tributylstannylindol-1-yl)methoxy]ethyl]silane
CID 177464058
ethyl 4-(3-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 156643880
4-[2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazol-4-yl]cyclohex-3-en-1-one
CID 158402235
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
ethyl 2-[cyclopropyl(methoxy)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 116705209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 159174881) is ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C.
What is the InChIKey of ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is KMDNKFVRHOFCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4SSi/c1-6-28-22(26)19-15(2)29-21(23-19)20(25)17-13-24(14-27-11-12-30(3,4)5)18-10-8-7-9-16(17)18/h7-10,13,20,25H,6,11-12,14H2,1-5H3.
What are the key properties of ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 446.65 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 159174881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).