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

C33H34F3N3O6SSi — CID 165391743

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C33H34F3N3O6SSi/c1-43-22-11-12-26(28(19-22)33(34,35)36)30-27(32(40)44-2)20-29(38(30)21-45-17-18-47(3,4)5)24-13-15-37-31-25(24)14-16-39(31)46(41,42)23-9-7-6-8-10-23/h6-16,19-20H,17-18,21H2,1-5H3
InChIKeyRXGXFDOEEIVQSA-UHFFFAOYSA-N
MW685.80 g/mol
LogP7.54
Rot. Bonds11

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391743) has the molecular formula C33H34F3N3O6SSi and a molecular weight of 685.80 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391743
Molecular FormulaC33H34F3N3O6SSi
Molecular Weight685.80 g/mol
Exact Mass685.19
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C33H34F3N3O6SSi/c1-43-22-11-12-26(28(19-22)33(34,35)36)30-27(32(40)44-2)20-29(38(30)21-45-17-18-47(3,4)5)24-13-15-37-31-25(24)14-16-39(31)46(41,42)23-9-7-6-8-10-23/h6-16,19-20H,17-18,21H2,1-5H3
InChIKeyRXGXFDOEEIVQSA-UHFFFAOYSA-N
XLogP7.54
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 57.54
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-[4-methoxy-2-(trifluoromethyl)phenyl]-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-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391743) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)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-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is RXGXFDOEEIVQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O6SSi/c1-43-22-11-12-26(28(19-22)33(34,35)36)30-27(32(40)44-2)20-29(38(30)21-45-17-18-47(3,4)5)24-13-15-37-31-25(24)14-16-39(31)46(41,42)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-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 685.80 g/mol, XLogP of 7.54, 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-methoxy-2-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).