methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

C20H16FN3O4S — CID 58897140

IUPACmethyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(F)cnc3[nH]ccc23)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H16FN3O4S/c1-12-3-5-14(6-4-12)29(26,27)24-11-13(9-17(24)20(25)28-2)18-15-7-8-22-19(15)23-10-16(18)21/h3-11H,1-2H3,(H,22,23)
InChIKeyVGSSBCZOBJXTGY-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.50
Rot. Bonds4

About methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (PubChem CID 58897140) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
PubChem CID58897140
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Namemethyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(F)cnc3[nH]ccc23)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H16FN3O4S/c1-12-3-5-14(6-4-12)29(26,27)24-11-13(9-17(24)20(25)28-2)18-15-7-8-22-19(15)23-10-16(18)21/h3-11H,1-2H3,(H,22,23)
InChIKeyVGSSBCZOBJXTGY-UHFFFAOYSA-N
XLogP3.50
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (CID 58897140) is methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is COC(=O)c1cc(-c2c(F)cnc3[nH]ccc23)cn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The InChIKey is VGSSBCZOBJXTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-12-3-5-14(6-4-12)29(26,27)24-11-13(9-17(24)20(25)28-2)18-15-7-8-22-19(15)23-10-16(18)21/h3-11H,1-2H3,(H,22,23).
What are the key properties of methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 58897140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).