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

C32H34FN3O6SSi — CID 165391806

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1cccc(OC)c1F
InChIInChI=1S/C32H34FN3O6SSi/c1-40-28-13-9-12-25(29(28)33)30-26(32(37)41-2)20-27(35(30)21-42-18-19-44(3,4)5)23-14-16-34-31-24(23)15-17-36(31)43(38,39)22-10-7-6-8-11-22/h6-17,20H,18-19,21H2,1-5H3
InChIKeyCDZJRPNKSVINPI-UHFFFAOYSA-N
MW635.79 g/mol
LogP6.66
Rot. Bonds11

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391806) has the molecular formula C32H34FN3O6SSi and a molecular weight of 635.79 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391806
Molecular FormulaC32H34FN3O6SSi
Molecular Weight635.79 g/mol
Exact Mass635.19
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1cccc(OC)c1F
InChIInChI=1S/C32H34FN3O6SSi/c1-40-28-13-9-12-25(29(28)33)30-26(32(37)41-2)20-27(35(30)21-42-18-19-44(3,4)5)23-14-16-34-31-24(23)15-17-36(31)43(38,39)22-10-7-6-8-11-22/h6-17,20H,18-19,21H2,1-5H3
InChIKeyCDZJRPNKSVINPI-UHFFFAOYSA-N
XLogP6.66
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 56.66
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-(2-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391806) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1cccc(OC)c1F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is CDZJRPNKSVINPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O6SSi/c1-40-28-13-9-12-25(29(28)33)30-26(32(37)41-2)20-27(35(30)21-42-18-19-44(3,4)5)23-14-16-34-31-24(23)15-17-36(31)43(38,39)22-10-7-6-8-11-22/h6-17,20H,18-19,21H2,1-5H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 635.79 g/mol, XLogP of 6.66, 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-(2-fluoro-3-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).