3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

C34H32F3N3O4S — CID 57118909

About 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57118909) has the molecular formula C34H32F3N3O4S and a molecular weight of 635.71 g/mol. Its IUPAC name is 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• PubChem CID: 57118909
• Molecular Formula: C34H32F3N3O4S
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.21
• IUPAC Name: 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• SMILES: CCCC(Nc1ccccc1)c1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)oc2c1CCCC2
• InChI: InChI=1S/C34H32F3N3O4S/c1-2-8-29(38-22-9-4-3-5-10-22)32-25-11-6-7-12-30(25)44-31(32)20-27-26-19-24(17-18-28(26)39-33(27)41)45(42,43)40-23-15-13-21(14-16-23)34(35,36)37/h3-5,9-10,13-20,29,38,40H,2,6-8,11-12H2,1H3,(H,39,41)
• InChIKey: HIHJLDZBQBJMQZ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

The IUPAC name of 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57118909) is 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

What is the SMILES notation for 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

The canonical SMILES for 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is CCCC(Nc1ccccc1)c1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)oc2c1CCCC2.

What is the InChIKey of 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

The InChIKey is HIHJLDZBQBJMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O4S/c1-2-8-29(38-22-9-4-3-5-10-22)32-25-11-6-7-12-30(25)44-31(32)20-27-26-19-24(17-18-28(26)39-33(27)41)45(42,43)40-23-15-13-21(14-16-23)34(35,36)37/h3-5,9-10,13-20,29,38,40H,2,6-8,11-12H2,1H3,(H,39,41).

What are the key properties of 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?

3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 635.71 g/mol, XLogP of 8.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1-anilinobutyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57118909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).