3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C26H21FN2O4S — CID 90226386

IUPAC3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12
InChIInChI=1S/C26H21FN2O4S/c1-16-7-10-19(11-8-16)34(30,31)29-15-22(20-5-4-6-23(27)25(20)32-3)21-13-18(14-28-26(21)29)24-12-9-17(2)33-24/h4-15H,1-3H3
InChIKeyXOBJYKQAOMRZDP-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.96
Rot. Bonds5

About 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226386) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226386
Molecular FormulaC26H21FN2O4S
Molecular Weight476.53 g/mol
Exact Mass476.12
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12
InChIInChI=1S/C26H21FN2O4S/c1-16-7-10-19(11-8-16)34(30,31)29-15-22(20-5-4-6-23(27)25(20)32-3)21-13-18(14-28-26(21)29)24-12-9-17(2)33-24/h4-15H,1-3H3
InChIKeyXOBJYKQAOMRZDP-UHFFFAOYSA-N
XLogP5.96
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226386) is 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C)o3)cc12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is XOBJYKQAOMRZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c1-16-7-10-19(11-8-16)34(30,31)29-15-22(20-5-4-6-23(27)25(20)32-3)21-13-18(14-28-26(21)29)24-12-9-17(2)33-24/h4-15H,1-3H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 476.53 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).