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

C25H22F3N3O4S — CID 57044958

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

3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57044958) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• PubChem CID: 57044958
• Molecular Formula: C25H22F3N3O4S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.13
• IUPAC Name: 3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• SMILES: COc1cc(N(C)C)ccc1C=C1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc21
• InChI: InChI=1S/C25H22F3N3O4S/c1-31(2)18-9-4-15(23(13-18)35-3)12-21-20-14-19(10-11-22(20)29-24(21)32)36(33,34)30-17-7-5-16(6-8-17)25(26,27)28/h4-14,30H,1-3H3,(H,29,32)
• InChIKey: RLJJWVWLZKWLRP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

The IUPAC name of 3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57044958) is 3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

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

The canonical SMILES for 3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is COc1cc(N(C)C)ccc1C=C1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc21.

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

The InChIKey is RLJJWVWLZKWLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-31(2)18-9-4-15(23(13-18)35-3)12-21-20-14-19(10-11-22(20)29-24(21)32)36(33,34)30-17-7-5-16(6-8-17)25(26,27)28/h4-14,30H,1-3H3,(H,29,32).

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

3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 517.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57044958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).