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

C24H19F3N2O4S — CID 57155568

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C)c1O
InChIInChI=1S/C24H19F3N2O4S/c1-13-9-15(10-14(2)22(13)30)11-20-19-12-18(7-8-21(19)28-23(20)31)34(32,33)29-17-5-3-16(4-6-17)24(25,26)27/h3-12,29-30H,1-2H3,(H,28,31)
InChIKeyXCWHNJTYNAYFBB-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.32
Rot. Bonds4

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

3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57155568) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57155568
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C)c1O
InChIInChI=1S/C24H19F3N2O4S/c1-13-9-15(10-14(2)22(13)30)11-20-19-12-18(7-8-21(19)28-23(20)31)34(32,33)29-17-5-3-16(4-6-17)24(25,26)27/h3-12,29-30H,1-2H3,(H,28,31)
InChIKeyXCWHNJTYNAYFBB-UHFFFAOYSA-N
XLogP5.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.32
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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57155568) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is Cc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is XCWHNJTYNAYFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-13-9-15(10-14(2)22(13)30)11-20-19-12-18(7-8-21(19)28-23(20)31)34(32,33)29-17-5-3-16(4-6-17)24(25,26)27/h3-12,29-30H,1-2H3,(H,28,31).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 488.49 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57155568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).