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

C33H34F3N3O5SSi — CID 165391754

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C33H34F3N3O5SSi/c1-22-19-23(33(34,35)36)11-12-25(22)30-28(32(40)43-2)20-29(38(30)21-44-17-18-46(3,4)5)26-13-15-37-31-27(26)14-16-39(31)45(41,42)24-9-7-6-8-10-24/h6-16,19-20H,17-18,21H2,1-5H3
InChIKeyMGZAQJVRPKJYSW-UHFFFAOYSA-N
MW669.80 g/mol
LogP7.83
Rot. Bonds10

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391754) has the molecular formula C33H34F3N3O5SSi and a molecular weight of 669.80 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391754
Molecular FormulaC33H34F3N3O5SSi
Molecular Weight669.80 g/mol
Exact Mass669.19
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C33H34F3N3O5SSi/c1-22-19-23(33(34,35)36)11-12-25(22)30-28(32(40)43-2)20-29(38(30)21-44-17-18-46(3,4)5)26-13-15-37-31-27(26)14-16-39(31)45(41,42)24-9-7-6-8-10-24/h6-16,19-20H,17-18,21H2,1-5H3
InChIKeyMGZAQJVRPKJYSW-UHFFFAOYSA-N
XLogP7.83
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 57.83
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'}

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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-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391754) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(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-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is MGZAQJVRPKJYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O5SSi/c1-22-19-23(33(34,35)36)11-12-25(22)30-28(32(40)43-2)20-29(38(30)21-44-17-18-46(3,4)5)26-13-15-37-31-27(26)14-16-39(31)45(41,42)24-9-7-6-8-10-24/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-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 669.80 g/mol, XLogP of 7.83, 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-methyl-4-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).