2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C14H20BrN3O3Si — CID 90040678

IUPAC2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCc1nc2c(nc1Br)c(C(=O)O)cn2COCC[Si](C)(C)C
InChIInChI=1S/C14H20BrN3O3Si/c1-9-12(15)17-11-10(14(19)20)7-18(13(11)16-9)8-21-5-6-22(2,3)4/h7H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyAIVGPLDAXQMUBJ-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.51
Rot. Bonds6

About 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 90040678) has the molecular formula C14H20BrN3O3Si and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID90040678
Molecular FormulaC14H20BrN3O3Si
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC Name2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCc1nc2c(nc1Br)c(C(=O)O)cn2COCC[Si](C)(C)C
InChIInChI=1S/C14H20BrN3O3Si/c1-9-12(15)17-11-10(14(19)20)7-18(13(11)16-9)8-21-5-6-22(2,3)4/h7H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyAIVGPLDAXQMUBJ-UHFFFAOYSA-N
XLogP3.51
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 90040678) is 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cc1nc2c(nc1Br)c(C(=O)O)cn2COCC[Si](C)(C)C.
What is the InChIKey of 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is AIVGPLDAXQMUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3Si/c1-9-12(15)17-11-10(14(19)20)7-18(13(11)16-9)8-21-5-6-22(2,3)4/h7H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 386.32 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 90040678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).