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

C28H32FN3O3Si — CID 165391747

IUPAC2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC=C(C)c1c(C(=O)O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C28H32FN3O3Si/c1-17(2)23-24(28(33)34)26(21-8-7-18(3)15-22(21)29)32(16-35-13-14-36(4,5)6)25(23)19-9-11-30-27-20(19)10-12-31-27/h7-12,15H,1,13-14,16H2,2-6H3,(H,30,31)(H,33,34)
InChIKeyPKHSSLLYSPGLIF-UHFFFAOYSA-N
MW505.67 g/mol
LogP7.19
Rot. Bonds9

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

2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391747) has the molecular formula C28H32FN3O3Si and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165391747
Molecular FormulaC28H32FN3O3Si
Molecular Weight505.67 g/mol
Exact Mass505.22
IUPAC Name2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC=C(C)c1c(C(=O)O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C28H32FN3O3Si/c1-17(2)23-24(28(33)34)26(21-8-7-18(3)15-22(21)29)32(16-35-13-14-36(4,5)6)25(23)19-9-11-30-27-20(19)10-12-31-27/h7-12,15H,1,13-14,16H2,2-6H3,(H,30,31)(H,33,34)
InChIKeyPKHSSLLYSPGLIF-UHFFFAOYSA-N
XLogP7.19
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 57.19
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 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391747) is 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-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-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is C=C(C)c1c(C(=O)O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is PKHSSLLYSPGLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3Si/c1-17(2)23-24(28(33)34)26(21-8-7-18(3)15-22(21)29)32(16-35-13-14-36(4,5)6)25(23)19-9-11-30-27-20(19)10-12-31-27/h7-12,15H,1,13-14,16H2,2-6H3,(H,30,31)(H,33,34).
What are the key properties of 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 505.67 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).