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

C22H14BrF3N2O5S — CID 57182829

IUPAC3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C22H14BrF3N2O5S/c23-17-8-11(9-19(29)20(17)30)7-16-15-10-14(5-6-18(15)27-21(16)31)34(32,33)28-13-3-1-12(2-4-13)22(24,25)26/h1-10,28-30H,(H,27,31)
InChIKeyRKPKZFLYEBFISS-UHFFFAOYSA-N
MW555.33 g/mol
LogP5.17
Rot. Bonds4

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

3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57182829) has the molecular formula C22H14BrF3N2O5S and a molecular weight of 555.33 g/mol. Its IUPAC name is 3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57182829
Molecular FormulaC22H14BrF3N2O5S
Molecular Weight555.33 g/mol
Exact Mass553.98
IUPAC Name3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C22H14BrF3N2O5S/c23-17-8-11(9-19(29)20(17)30)7-16-15-10-14(5-6-18(15)27-21(16)31)34(32,33)28-13-3-1-12(2-4-13)22(24,25)26/h1-10,28-30H,(H,27,31)
InChIKeyRKPKZFLYEBFISS-UHFFFAOYSA-N
XLogP5.17
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.33
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57182829) is 3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-bromo-4,5-dihydroxyphenyl)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(O)c(O)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is RKPKZFLYEBFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF3N2O5S/c23-17-8-11(9-19(29)20(17)30)7-16-15-10-14(5-6-18(15)27-21(16)31)34(32,33)28-13-3-1-12(2-4-13)22(24,25)26/h1-10,28-30H,(H,27,31).
What are the key properties of 3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 555.33 g/mol, XLogP of 5.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57182829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).