4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

C23H19F3N2O4S — CID 135278769

IUPAC4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C23H19F3N2O4S/c1-3-33(30,31)17-7-8-21(32-16-6-4-5-15(12-16)23(24,25)26)20(13-17)19-11-14(2)28(29)22-18(19)9-10-27-22/h4-13,29H,3H2,1-2H3
InChIKeyYPQFCETWWONUFM-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.81
Rot. Bonds5

About 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 135278769) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID135278769
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C23H19F3N2O4S/c1-3-33(30,31)17-7-8-21(32-16-6-4-5-15(12-16)23(24,25)26)20(13-17)19-11-14(2)28(29)22-18(19)9-10-27-22/h4-13,29H,3H2,1-2H3
InChIKeyYPQFCETWWONUFM-UHFFFAOYSA-N
XLogP5.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 135278769) is 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is YPQFCETWWONUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c1-3-33(30,31)17-7-8-21(32-16-6-4-5-15(12-16)23(24,25)26)20(13-17)19-11-14(2)28(29)22-18(19)9-10-27-22/h4-13,29H,3H2,1-2H3.
What are the key properties of 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 476.48 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).