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

C25H28FN3O3Si — CID 165391938

IUPAC2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c1F
InChIInChI=1S/C25H28FN3O3Si/c1-16-6-5-7-19(22(16)26)23-20(25(30)31)14-21(29(23)15-32-12-13-33(2,3)4)17-8-10-27-24-18(17)9-11-28-24/h5-11,14H,12-13,15H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyXHMKDMQPKGZTME-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.16
Rot. Bonds8

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

2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391938) has the molecular formula C25H28FN3O3Si and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165391938
Molecular FormulaC25H28FN3O3Si
Molecular Weight465.60 g/mol
Exact Mass465.19
IUPAC Name2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c1F
InChIInChI=1S/C25H28FN3O3Si/c1-16-6-5-7-19(22(16)26)23-20(25(30)31)14-21(29(23)15-32-12-13-33(2,3)4)17-8-10-27-24-18(17)9-11-28-24/h5-11,14H,12-13,15H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyXHMKDMQPKGZTME-UHFFFAOYSA-N
XLogP6.16
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.16
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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Related Compounds

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CID 71599508
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CID 89629874
CID 89629874
CID 89629990
CID 89629990
CID 89629992
CID 89629992
CID 145963643
CID 145963643
CID 162661255
CID 162661255
CID 162672736
CID 162672736
CID 71598973
CID 71598973
CID 71598974
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CID 71599240
CID 71599240

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391938) is 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is Cc1cccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c1F.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is XHMKDMQPKGZTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3Si/c1-16-6-5-7-19(22(16)26)23-20(25(30)31)14-21(29(23)15-32-12-13-33(2,3)4)17-8-10-27-24-18(17)9-11-28-24/h5-11,14H,12-13,15H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).