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

C27H30FN3O3Si — CID 165391778

IUPAC4-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC=Cc1c(C(=O)O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C27H30FN3O3Si/c1-6-18-23(27(32)33)25(21-8-7-17(2)15-22(21)28)31(16-34-13-14-35(3,4)5)24(18)19-9-11-29-26-20(19)10-12-30-26/h6-12,15H,1,13-14,16H2,2-5H3,(H,29,30)(H,32,33)
InChIKeyFQKLEMSAWDUSSI-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.80
Rot. Bonds9

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

4-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391778) has the molecular formula C27H30FN3O3Si and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-ethenyl-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-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165391778
Molecular FormulaC27H30FN3O3Si
Molecular Weight491.64 g/mol
Exact Mass491.20
IUPAC Name4-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC=Cc1c(C(=O)O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C27H30FN3O3Si/c1-6-18-23(27(32)33)25(21-8-7-17(2)15-22(21)28)31(16-34-13-14-35(3,4)5)24(18)19-9-11-29-26-20(19)10-12-30-26/h6-12,15H,1,13-14,16H2,2-5H3,(H,29,30)(H,32,33)
InChIKeyFQKLEMSAWDUSSI-UHFFFAOYSA-N
XLogP6.80
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.80
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-ethenyl-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-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391778) is 4-ethenyl-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-ethenyl-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-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is C=Cc1c(C(=O)O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12.
What is the InChIKey of 4-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is FQKLEMSAWDUSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3Si/c1-6-18-23(27(32)33)25(21-8-7-17(2)15-22(21)28)31(16-34-13-14-35(3,4)5)24(18)19-9-11-29-26-20(19)10-12-30-26/h6-12,15H,1,13-14,16H2,2-5H3,(H,29,30)(H,32,33).
What are the key properties of 4-ethenyl-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
4-ethenyl-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 491.64 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-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 165391778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).