methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate

C32H34FN3O5SSi — CID 165391857

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C)cc1F
InChIInChI=1S/C32H34FN3O5SSi/c1-22-11-12-26(28(33)19-22)30-27(32(37)40-2)20-29(35(30)21-41-17-18-43(3,4)5)24-13-15-34-31-25(24)14-16-36(31)42(38,39)23-9-7-6-8-10-23/h6-16,19-20H,17-18,21H2,1-5H3
InChIKeyYMIIANRJWFNQAJ-UHFFFAOYSA-N
MW619.79 g/mol
LogP6.96
Rot. Bonds10

About methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391857) has the molecular formula C32H34FN3O5SSi and a molecular weight of 619.79 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391857
Molecular FormulaC32H34FN3O5SSi
Molecular Weight619.79 g/mol
Exact Mass619.20
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C)cc1F
InChIInChI=1S/C32H34FN3O5SSi/c1-22-11-12-26(28(33)19-22)30-27(32(37)40-2)20-29(35(30)21-41-17-18-43(3,4)5)24-13-15-34-31-25(24)14-16-36(31)42(38,39)23-9-7-6-8-10-23/h6-16,19-20H,17-18,21H2,1-5H3
InChIKeyYMIIANRJWFNQAJ-UHFFFAOYSA-N
XLogP6.96
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391857) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C)cc1F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is YMIIANRJWFNQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5SSi/c1-22-11-12-26(28(33)19-22)30-27(32(37)40-2)20-29(35(30)21-41-17-18-43(3,4)5)24-13-15-34-31-25(24)14-16-36(31)42(38,39)23-9-7-6-8-10-23/h6-16,19-20H,17-18,21H2,1-5H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 619.79 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).