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

C32H33F2N3O5SSi — CID 165391710

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C)c(F)c1F
InChIInChI=1S/C32H33F2N3O5SSi/c1-21-11-12-25(29(34)28(21)33)30-26(32(38)41-2)19-27(36(30)20-42-17-18-44(3,4)5)23-13-15-35-31-24(23)14-16-37(31)43(39,40)22-9-7-6-8-10-22/h6-16,19H,17-18,20H2,1-5H3
InChIKeyDXUDCZWVEFXGFJ-UHFFFAOYSA-N
MW637.78 g/mol
LogP7.09
Rot. Bonds10

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391710) has the molecular formula C32H33F2N3O5SSi and a molecular weight of 637.78 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391710
Molecular FormulaC32H33F2N3O5SSi
Molecular Weight637.78 g/mol
Exact Mass637.19
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C)c(F)c1F
InChIInChI=1S/C32H33F2N3O5SSi/c1-21-11-12-25(29(34)28(21)33)30-26(32(38)41-2)19-27(36(30)20-42-17-18-44(3,4)5)23-13-15-35-31-24(23)14-16-37(31)43(39,40)22-9-7-6-8-10-22/h6-16,19H,17-18,20H2,1-5H3
InChIKeyDXUDCZWVEFXGFJ-UHFFFAOYSA-N
XLogP7.09
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 57.09
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-(2,3-difluoro-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-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391710) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-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-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-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)c(F)c1F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is DXUDCZWVEFXGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O5SSi/c1-21-11-12-25(29(34)28(21)33)30-26(32(38)41-2)19-27(36(30)20-42-17-18-44(3,4)5)23-13-15-35-31-24(23)14-16-37(31)43(39,40)22-9-7-6-8-10-22/h6-16,19H,17-18,20H2,1-5H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 7.09, 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-(2,3-difluoro-4-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).