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

C31H31F2N3O5SSi — CID 165391793

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C31H31F2N3O5SSi/c1-40-31(37)25-19-28(35(20-41-16-17-43(2,3)4)29(25)21-10-11-26(32)27(33)18-21)23-12-14-34-30-24(23)13-15-36(30)42(38,39)22-8-6-5-7-9-22/h5-15,18-19H,16-17,20H2,1-4H3
InChIKeyFSUILVHCTVAWTN-UHFFFAOYSA-N
MW623.75 g/mol
LogP6.79
Rot. Bonds10

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391793) has the molecular formula C31H31F2N3O5SSi and a molecular weight of 623.75 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391793
Molecular FormulaC31H31F2N3O5SSi
Molecular Weight623.75 g/mol
Exact Mass623.17
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C31H31F2N3O5SSi/c1-40-31(37)25-19-28(35(20-41-16-17-43(2,3)4)29(25)21-10-11-26(32)27(33)18-21)23-12-14-34-30-24(23)13-15-36(30)42(38,39)22-8-6-5-7-9-22/h5-15,18-19H,16-17,20H2,1-4H3
InChIKeyFSUILVHCTVAWTN-UHFFFAOYSA-N
XLogP6.79
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 56.79
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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391793) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(F)c(F)c1.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is FSUILVHCTVAWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O5SSi/c1-40-31(37)25-19-28(35(20-41-16-17-43(2,3)4)29(25)21-10-11-26(32)27(33)18-21)23-12-14-34-30-24(23)13-15-36(30)42(38,39)22-8-6-5-7-9-22/h5-15,18-19H,16-17,20H2,1-4H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 6.79, 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-(3,4-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).