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

C31H31ClFN3O5SSi — CID 165391816

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391816) has the molecular formula C31H31ClFN3O5SSi and a molecular weight of 640.21 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
• PubChem CID: 165391816
• Molecular Formula: C31H31ClFN3O5SSi
• Molecular Weight: 640.21 g/mol
• Exact Mass: 639.14
• IUPAC Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
• SMILES: COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(F)cc1Cl
• InChI: InChI=1S/C31H31ClFN3O5SSi/c1-40-31(37)26-19-28(35(20-41-16-17-43(2,3)4)29(26)25-11-10-21(33)18-27(25)32)23-12-14-34-30-24(23)13-15-36(30)42(38,39)22-8-6-5-7-9-22/h5-15,18-19H,16-17,20H2,1-4H3
• InChIKey: OQYDEARVJVDBHA-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 92.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.21
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391816) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(F)cc1Cl.

What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The InChIKey is OQYDEARVJVDBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O5SSi/c1-40-31(37)26-19-28(35(20-41-16-17-43(2,3)4)29(26)25-11-10-21(33)18-27(25)32)23-12-14-34-30-24(23)13-15-36(30)42(38,39)22-8-6-5-7-9-22/h5-15,18-19H,16-17,20H2,1-4H3.

What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 640.21 g/mol, XLogP of 7.30, 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-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).