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

C32H33FIN3O5SSi — CID 165391739

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(I)c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1cccc(C)c1F
InChIInChI=1S/C32H33FIN3O5SSi/c1-21-10-9-13-25(27(21)33)29-26(32(38)41-2)28(34)30(36(29)20-42-18-19-44(3,4)5)23-14-16-35-31-24(23)15-17-37(31)43(39,40)22-11-7-6-8-12-22/h6-17H,18-20H2,1-5H3
InChIKeyXOUCDZPSGKTUQS-UHFFFAOYSA-N
MW745.69 g/mol
LogP7.56
Rot. Bonds10

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (PubChem CID 165391739) has the molecular formula C32H33FIN3O5SSi and a molecular weight of 745.69 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
PubChem CID165391739
Molecular FormulaC32H33FIN3O5SSi
Molecular Weight745.69 g/mol
Exact Mass745.09
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(I)c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1cccc(C)c1F
InChIInChI=1S/C32H33FIN3O5SSi/c1-21-10-9-13-25(27(21)33)29-26(32(38)41-2)28(34)30(36(29)20-42-18-19-44(3,4)5)23-14-16-35-31-24(23)15-17-37(31)43(39,40)22-11-7-6-8-12-22/h6-17H,18-20H2,1-5H3
InChIKeyXOUCDZPSGKTUQS-UHFFFAOYSA-N
XLogP7.56
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.69
LogP ≤ 57.56
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'}, {'alert_name': 'iodine', '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-fluoro-3-methylphenyl)-4-iodo-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-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate (CID 165391739) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-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-methylphenyl)-4-iodo-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-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is COC(=O)c1c(I)c(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)n(COCC[Si](C)(C)C)c1-c1cccc(C)c1F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
The InChIKey is XOUCDZPSGKTUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FIN3O5SSi/c1-21-10-9-13-25(27(21)33)29-26(32(38)41-2)28(34)30(36(29)20-42-18-19-44(3,4)5)23-14-16-35-31-24(23)15-17-37(31)43(39,40)22-11-7-6-8-12-22/h6-17H,18-20H2,1-5H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate has a molecular weight of 745.69 g/mol, XLogP of 7.56, 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-fluoro-3-methylphenyl)-4-iodo-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 165391739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).