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

C26H22BrF3N2O4S — CID 57062494

IUPAC3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(Br)c1O
InChIInChI=1S/C26H22BrF3N2O4S/c1-25(2,3)20-11-14(12-21(27)23(20)33)10-19-18-13-17(8-9-22(18)31-24(19)34)37(35,36)32-16-6-4-15(5-7-16)26(28,29)30/h4-13,32-33H,1-3H3,(H,31,34)
InChIKeyRCAZGAHCWSSRET-UHFFFAOYSA-N
MW595.44 g/mol
LogP6.76
Rot. Bonds4

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

3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57062494) has the molecular formula C26H22BrF3N2O4S and a molecular weight of 595.44 g/mol. Its IUPAC name is 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57062494
Molecular FormulaC26H22BrF3N2O4S
Molecular Weight595.44 g/mol
Exact Mass594.04
IUPAC Name3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(Br)c1O
InChIInChI=1S/C26H22BrF3N2O4S/c1-25(2,3)20-11-14(12-21(27)23(20)33)10-19-18-13-17(8-9-22(18)31-24(19)34)37(35,36)32-16-6-4-15(5-7-16)26(28,29)30/h4-13,32-33H,1-3H3,(H,31,34)
InChIKeyRCAZGAHCWSSRET-UHFFFAOYSA-N
XLogP6.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.44
LogP ≤ 56.76
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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Related Compounds

(3Z)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-N,N-bis(2-hydroxyethyl)-2-oxo-1H-indole-5-sulfonamide
CID 44312235
(3E)-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 44333144
3-[(3-fluoro-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 56988116
3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57006129
3-[(2,4-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57019908
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57079017
3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57090442
3-[(5-bromo-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57130164
3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57155568
3-[(3-bromo-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57176675
3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57182602
3-[(3-bromo-4,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57182829

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57062494) is 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is CC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is RCAZGAHCWSSRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O4S/c1-25(2,3)20-11-14(12-21(27)23(20)33)10-19-18-13-17(8-9-22(18)31-24(19)34)37(35,36)32-16-6-4-15(5-7-16)26(28,29)30/h4-13,32-33H,1-3H3,(H,31,34).
What are the key properties of 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 595.44 g/mol, XLogP of 6.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57062494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).