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

C22H13Br2F3N2O4S — CID 57079017

IUPAC3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C22H13Br2F3N2O4S/c23-13-7-11(20(30)18(24)9-13)8-17-16-10-15(5-6-19(16)28-21(17)31)34(32,33)29-14-3-1-12(2-4-14)22(25,26)27/h1-10,29-30H,(H,28,31)
InChIKeyRXWVGFMERRQLSV-UHFFFAOYSA-N
MW618.23 g/mol
LogP6.23
Rot. Bonds4

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

3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57079017) has the molecular formula C22H13Br2F3N2O4S and a molecular weight of 618.23 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57079017
Molecular FormulaC22H13Br2F3N2O4S
Molecular Weight618.23 g/mol
Exact Mass615.89
IUPAC Name3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C22H13Br2F3N2O4S/c23-13-7-11(20(30)18(24)9-13)8-17-16-10-15(5-6-19(16)28-21(17)31)34(32,33)29-14-3-1-12(2-4-14)22(25,26)27/h1-10,29-30H,(H,28,31)
InChIKeyRXWVGFMERRQLSV-UHFFFAOYSA-N
XLogP6.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.23
LogP ≤ 56.23
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-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57079017) is 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3,5-dibromo-2-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=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is RXWVGFMERRQLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br2F3N2O4S/c23-13-7-11(20(30)18(24)9-13)8-17-16-10-15(5-6-19(16)28-21(17)31)34(32,33)29-14-3-1-12(2-4-14)22(25,26)27/h1-10,29-30H,(H,28,31).
What are the key properties of 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 618.23 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57079017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).