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

C25H26FN3O5Si — CID 165391853

IUPAC2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C25H26FN3O5Si/c1-35(2,3)11-10-34-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(25(32)33)22(29)15-4-5-20(26)18(12-15)24(30)31/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31)(H,32,33)
InChIKeyGQZQODDHADMVGZ-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.55
Rot. Bonds9

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

2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391853) has the molecular formula C25H26FN3O5Si and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165391853
Molecular FormulaC25H26FN3O5Si
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C25H26FN3O5Si/c1-35(2,3)11-10-34-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(25(32)33)22(29)15-4-5-20(26)18(12-15)24(30)31/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31)(H,32,33)
InChIKeyGQZQODDHADMVGZ-UHFFFAOYSA-N
XLogP5.55
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.55
H-Bond Donors ≤ 53
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-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391853) is 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is GQZQODDHADMVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5Si/c1-35(2,3)11-10-34-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(25(32)33)22(29)15-4-5-20(26)18(12-15)24(30)31/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31)(H,32,33).
What are the key properties of 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxy-4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).