4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

C25H23FN2O4S — CID 135278731

IUPAC4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(C3CC3)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C25H23FN2O4S/c1-3-33(30,31)18-7-9-23(32-24-8-6-17(13-22(24)26)16-4-5-16)21(14-18)20-12-15(2)28(29)25-19(20)10-11-27-25/h6-14,16,29H,3-5H2,1-2H3
InChIKeyHGBAVJZQZATMIM-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.80
Rot. Bonds6

About 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 135278731) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID135278731
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(C3CC3)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C25H23FN2O4S/c1-3-33(30,31)18-7-9-23(32-24-8-6-17(13-22(24)26)16-4-5-16)21(14-18)20-12-15(2)28(29)25-19(20)10-11-27-25/h6-14,16,29H,3-5H2,1-2H3
InChIKeyHGBAVJZQZATMIM-UHFFFAOYSA-N
XLogP5.80
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 135278731) is 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)c1ccc(Oc2ccc(C3CC3)cc2F)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is HGBAVJZQZATMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-3-33(30,31)18-7-9-23(32-24-8-6-17(13-22(24)26)16-4-5-16)21(14-18)20-12-15(2)28(29)25-19(20)10-11-27-25/h6-14,16,29H,3-5H2,1-2H3.
What are the key properties of 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 466.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).