3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

C22H14BrF3N2O4S — CID 57176675

IUPAC3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C22H14BrF3N2O4S/c23-18-10-12(1-8-20(18)29)9-17-16-11-15(6-7-19(16)27-21(17)30)33(31,32)28-14-4-2-13(3-5-14)22(24,25)26/h1-11,28-29H,(H,27,30)
InChIKeyAQZZTRNTEZEGRR-UHFFFAOYSA-N
MW539.33 g/mol
LogP5.47
Rot. Bonds4

About 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57176675) has the molecular formula C22H14BrF3N2O4S and a molecular weight of 539.33 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57176675
Molecular FormulaC22H14BrF3N2O4S
Molecular Weight539.33 g/mol
Exact Mass537.98
IUPAC Name3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C22H14BrF3N2O4S/c23-18-10-12(1-8-20(18)29)9-17-16-11-15(6-7-19(16)27-21(17)30)33(31,32)28-14-4-2-13(3-5-14)22(24,25)26/h1-11,28-29H,(H,27,30)
InChIKeyAQZZTRNTEZEGRR-UHFFFAOYSA-N
XLogP5.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.33
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57176675) is 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is AQZZTRNTEZEGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF3N2O4S/c23-18-10-12(1-8-20(18)29)9-17-16-11-15(6-7-19(16)27-21(17)30)33(31,32)28-14-4-2-13(3-5-14)22(24,25)26/h1-11,28-29H,(H,27,30).
What are the key properties of 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 539.33 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57176675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).