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

C26H24F3N3O4S — CID 56992497

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

3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 56992497) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• PubChem CID: 56992497
• Molecular Formula: C26H24F3N3O4S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.14
• IUPAC Name: 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• SMILES: CCN(CC)c1ccc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)c(O)c1
• InChI: InChI=1S/C26H24F3N3O4S/c1-3-32(4-2)19-10-5-16(24(33)14-19)13-22-21-15-20(11-12-23(21)30-25(22)34)37(35,36)31-18-8-6-17(7-9-18)26(27,28)29/h5-15,31,33H,3-4H2,1-2H3,(H,30,34)
• InChIKey: QZJZTGXWPMIXOG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

The IUPAC name of 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 56992497) is 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

What is the SMILES notation for 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

The canonical SMILES for 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is CCN(CC)c1ccc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)c(O)c1.

What is the InChIKey of 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

The InChIKey is QZJZTGXWPMIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-3-32(4-2)19-10-5-16(24(33)14-19)13-22-21-15-20(11-12-23(21)30-25(22)34)37(35,36)31-18-8-6-17(7-9-18)26(27,28)29/h5-15,31,33H,3-4H2,1-2H3,(H,30,34).

What are the key properties of 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 531.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 56992497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).