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

C32H32F3N3O6SSi — CID 165392007

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165392007) has the molecular formula C32H32F3N3O6SSi and a molecular weight of 671.77 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
• PubChem CID: 165392007
• Molecular Formula: C32H32F3N3O6SSi
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.17
• IUPAC Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
• SMILES: COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C32H32F3N3O6SSi/c1-42-31(39)27-20-28(25-14-16-36-30-26(25)15-17-38(30)45(40,41)24-8-6-5-7-9-24)37(21-43-18-19-46(2,3)4)29(27)22-10-12-23(13-11-22)44-32(33,34)35/h5-17,20H,18-19,21H2,1-4H3
• InChIKey: BAEAYQQWCBKPKJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 101.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165392007) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is BAEAYQQWCBKPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O6SSi/c1-42-31(39)27-20-28(25-14-16-36-30-26(25)15-17-38(30)45(40,41)24-8-6-5-7-9-24)37(21-43-18-19-46(2,3)4)29(27)22-10-12-23(13-11-22)44-32(33,34)35/h5-17,20H,18-19,21H2,1-4H3.

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 671.77 g/mol, XLogP of 7.41, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-(trifluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165392007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).