5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid

C16H22BrNO4Si — CID 90181086

IUPAC5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
SMILESCOc1c(Br)ccc2c1cc(C(=O)O)n2COCC[Si](C)(C)C
InChIInChI=1S/C16H22BrNO4Si/c1-21-15-11-9-14(16(19)20)18(13(11)6-5-12(15)17)10-22-7-8-23(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyOOJAKZGADDCQMD-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.42
Rot. Bonds7

About 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid

5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid (PubChem CID 90181086) has the molecular formula C16H22BrNO4Si and a molecular weight of 400.35 g/mol. Its IUPAC name is 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
PubChem CID90181086
Molecular FormulaC16H22BrNO4Si
Molecular Weight400.35 g/mol
Exact Mass399.05
IUPAC Name5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid
SMILESCOc1c(Br)ccc2c1cc(C(=O)O)n2COCC[Si](C)(C)C
InChIInChI=1S/C16H22BrNO4Si/c1-21-15-11-9-14(16(19)20)18(13(11)6-5-12(15)17)10-22-7-8-23(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyOOJAKZGADDCQMD-UHFFFAOYSA-N
XLogP4.42
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
The IUPAC name of 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid (CID 90181086) is 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid is COc1c(Br)ccc2c1cc(C(=O)O)n2COCC[Si](C)(C)C.
What is the InChIKey of 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
The InChIKey is OOJAKZGADDCQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4Si/c1-21-15-11-9-14(16(19)20)18(13(11)6-5-12(15)17)10-22-7-8-23(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,19,20).
What are the key properties of 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid?
5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid has a molecular weight of 400.35 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylic acid is sourced from PubChem (CID 90181086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).