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

C26H22F3N3O6S — CID 57182602

IUPAC3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)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([N+](=O)[O-])c1O
InChIInChI=1S/C26H22F3N3O6S/c1-25(2,3)20-11-14(12-22(23(20)33)32(35)36)10-19-18-13-17(8-9-21(18)30-24(19)34)39(37,38)31-16-6-4-15(5-7-16)26(27,28)29/h4-13,31,33H,1-3H3,(H,30,34)
InChIKeyCWHZCYVBSOUNCN-UHFFFAOYSA-N
MW561.54 g/mol
LogP5.91
Rot. Bonds5

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

3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57182602) has the molecular formula C26H22F3N3O6S and a molecular weight of 561.54 g/mol. Its IUPAC name is 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57182602
Molecular FormulaC26H22F3N3O6S
Molecular Weight561.54 g/mol
Exact Mass561.12
IUPAC Name3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)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([N+](=O)[O-])c1O
InChIInChI=1S/C26H22F3N3O6S/c1-25(2,3)20-11-14(12-22(23(20)33)32(35)36)10-19-18-13-17(8-9-21(18)30-24(19)34)39(37,38)31-16-6-4-15(5-7-16)26(27,28)29/h4-13,31,33H,1-3H3,(H,30,34)
InChIKeyCWHZCYVBSOUNCN-UHFFFAOYSA-N
XLogP5.91
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide 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 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57182602) is 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)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([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is CWHZCYVBSOUNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O6S/c1-25(2,3)20-11-14(12-22(23(20)33)32(35)36)10-19-18-13-17(8-9-21(18)30-24(19)34)39(37,38)31-16-6-4-15(5-7-16)26(27,28)29/h4-13,31,33H,1-3H3,(H,30,34).
What are the key properties of 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 561.54 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-4-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57182602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).