3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid

C17H22BrCl2NO3Si — CID 152642755

IUPAC3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(C(=O)O)c(CCBr)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C17H22BrCl2NO3Si/c1-25(2,3)7-6-24-10-21-14-9-11(19)8-13(20)15(14)12(4-5-18)16(21)17(22)23/h8-9H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyZFXITANUDVGILB-UHFFFAOYSA-N
MW467.26 g/mol
LogP5.90
Rot. Bonds8

About 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid

3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid (PubChem CID 152642755) has the molecular formula C17H22BrCl2NO3Si and a molecular weight of 467.26 g/mol. Its IUPAC name is 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
PubChem CID152642755
Molecular FormulaC17H22BrCl2NO3Si
Molecular Weight467.26 g/mol
Exact Mass464.99
IUPAC Name3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(C(=O)O)c(CCBr)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C17H22BrCl2NO3Si/c1-25(2,3)7-6-24-10-21-14-9-11(19)8-13(20)15(14)12(4-5-18)16(21)17(22)23/h8-9H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyZFXITANUDVGILB-UHFFFAOYSA-N
XLogP5.90
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.26
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
CID 86688715
4-(2-trimethylsilylethoxymethyl)thieno[3,2-b]pyrrole-5-carboxylic acid
CID 59648587
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
2-[(6-chloro-4-ethynyl-2-methylsulfonylbenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 87362188
2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
methyl 5-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 153484145
5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
CID 90181086
2-methyl-1,3-dioxo-6-(2-trimethylsilylethoxymethyl)pyrrolo[3,4-c]carbazole-4-carbonyl chloride
CID 10983096
2-[(4-bromo-6-chloroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 140807311
ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
CID 169003747
6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-amine
CID 90041803
5-bromo-1-(2-trimethylsilylethoxymethyl)indazole-6-carboxylic acid
CID 153498713

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
The IUPAC name of 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid (CID 152642755) is 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid is C[Si](C)(C)CCOCn1c(C(=O)O)c(CCBr)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
The InChIKey is ZFXITANUDVGILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrCl2NO3Si/c1-25(2,3)7-6-24-10-21-14-9-11(19)8-13(20)15(14)12(4-5-18)16(21)17(22)23/h8-9H,4-7,10H2,1-3H3,(H,22,23).
What are the key properties of 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid has a molecular weight of 467.26 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-4,6-dichloro-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid is sourced from PubChem (CID 152642755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).