4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid

C25H27BrFN3O3Si — CID 165391844

IUPAC4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)c(Br)c(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H27BrFN3O3Si/c1-15-5-6-18(19(27)13-15)22-20(25(31)32)21(26)23(30(22)14-33-11-12-34(2,3)4)16-7-9-28-24-17(16)8-10-29-24/h5-10,13H,11-12,14H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyUVTKFKCMWCSBNG-UHFFFAOYSA-N
MW544.50 g/mol
LogP6.92
Rot. Bonds8

About 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid

4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391844) has the molecular formula C25H27BrFN3O3Si and a molecular weight of 544.50 g/mol. Its IUPAC name is 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165391844
Molecular FormulaC25H27BrFN3O3Si
Molecular Weight544.50 g/mol
Exact Mass543.10
IUPAC Name4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)c(Br)c(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H27BrFN3O3Si/c1-15-5-6-18(19(27)13-15)22-20(25(31)32)21(26)23(30(22)14-33-11-12-34(2,3)4)16-7-9-28-24-17(16)8-10-29-24/h5-10,13H,11-12,14H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyUVTKFKCMWCSBNG-UHFFFAOYSA-N
XLogP6.92
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 56.92
H-Bond Donors ≤ 52
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 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391844) is 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is Cc1ccc(-c2c(C(=O)O)c(Br)c(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1.
What is the InChIKey of 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is UVTKFKCMWCSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O3Si/c1-15-5-6-18(19(27)13-15)22-20(25(31)32)21(26)23(30(22)14-33-11-12-34(2,3)4)16-7-9-28-24-17(16)8-10-29-24/h5-10,13H,11-12,14H2,1-4H3,(H,28,29)(H,31,32).
What are the key properties of 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 544.50 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).