methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate

C21H27BrN2O5SSi — CID 158770883

IUPACmethyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3cc(OC)ccc23)sc1Br
InChIInChI=1S/C21H27BrN2O5SSi/c1-27-13-6-7-14-15(18(25)20-23-17(19(22)30-20)21(26)28-2)11-24(16(14)10-13)12-29-8-9-31(3,4)5/h6-7,10-11,18,25H,8-9,12H2,1-5H3
InChIKeyIPVSQBXLBDVIBS-UHFFFAOYSA-N
MW527.51 g/mol
LogP5.05
Rot. Bonds9

About methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate

methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 158770883) has the molecular formula C21H27BrN2O5SSi and a molecular weight of 527.51 g/mol. Its IUPAC name is methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID158770883
Molecular FormulaC21H27BrN2O5SSi
Molecular Weight527.51 g/mol
Exact Mass526.06
IUPAC Namemethyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3cc(OC)ccc23)sc1Br
InChIInChI=1S/C21H27BrN2O5SSi/c1-27-13-6-7-14-15(18(25)20-23-17(19(22)30-20)21(26)28-2)11-24(16(14)10-13)12-29-8-9-31(3,4)5/h6-7,10-11,18,25H,8-9,12H2,1-5H3
InChIKeyIPVSQBXLBDVIBS-UHFFFAOYSA-N
XLogP5.05
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate (CID 158770883) is methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3cc(OC)ccc23)sc1Br.
What is the InChIKey of methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IPVSQBXLBDVIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5SSi/c1-27-13-6-7-14-15(18(25)20-23-17(19(22)30-20)21(26)28-2)11-24(16(14)10-13)12-29-8-9-31(3,4)5/h6-7,10-11,18,25H,8-9,12H2,1-5H3.
What are the key properties of methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate?
methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 527.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[hydroxy-[6-methoxy-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158770883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).