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

C33H36FN3O6SSi — CID 165391953

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCCOc1cccc(-c2c(C(=O)OC)cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)n2COCC[Si](C)(C)C)c1F
InChIInChI=1S/C33H36FN3O6SSi/c1-6-43-29-14-10-13-26(30(29)34)31-27(33(38)41-2)21-28(36(31)22-42-19-20-45(3,4)5)24-15-17-35-32-25(24)16-18-37(32)44(39,40)23-11-8-7-9-12-23/h7-18,21H,6,19-20,22H2,1-5H3
InChIKeyZLQMITJAOJNIHY-UHFFFAOYSA-N
MW649.82 g/mol
LogP7.05
Rot. Bonds12

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391953) has the molecular formula C33H36FN3O6SSi and a molecular weight of 649.82 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391953
Molecular FormulaC33H36FN3O6SSi
Molecular Weight649.82 g/mol
Exact Mass649.21
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCCOc1cccc(-c2c(C(=O)OC)cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)n2COCC[Si](C)(C)C)c1F
InChIInChI=1S/C33H36FN3O6SSi/c1-6-43-29-14-10-13-26(30(29)34)31-27(33(38)41-2)21-28(36(31)22-42-19-20-45(3,4)5)24-15-17-35-32-25(24)16-18-37(32)44(39,40)23-11-8-7-9-12-23/h7-18,21H,6,19-20,22H2,1-5H3
InChIKeyZLQMITJAOJNIHY-UHFFFAOYSA-N
XLogP7.05
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.82
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3-ethoxy-2-fluorophenyl)-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-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391953) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-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-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is CCOc1cccc(-c2c(C(=O)OC)cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)n2COCC[Si](C)(C)C)c1F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is ZLQMITJAOJNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O6SSi/c1-6-43-29-14-10-13-26(30(29)34)31-27(33(38)41-2)21-28(36(31)22-42-19-20-45(3,4)5)24-15-17-35-32-25(24)16-18-37(32)44(39,40)23-11-8-7-9-12-23/h7-18,21H,6,19-20,22H2,1-5H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 649.82 g/mol, XLogP of 7.05, 12 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-(3-ethoxy-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).