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

C29H29F3N2O4S — CID 56974219

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

2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 56974219) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: 2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• PubChem CID: 56974219
• Molecular Formula: C29H29F3N2O4S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
• SMILES: CCCCCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)oc2c1CCCC2
• InChI: InChI=1S/C29H29F3N2O4S/c1-2-3-4-7-22-21-8-5-6-9-26(21)38-27(22)17-24-23-16-20(14-15-25(23)33-28(24)35)39(36,37)34-19-12-10-18(11-13-19)29(30,31)32/h10-17,34H,2-9H2,1H3,(H,33,35)
• InChIKey: AUKYKRDWQMBVJU-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 88.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 56974219) is 2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

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

The canonical SMILES for 2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is CCCCCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)oc2c1CCCC2.

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

The InChIKey is AUKYKRDWQMBVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4S/c1-2-3-4-7-22-21-8-5-6-9-26(21)38-27(22)17-24-23-16-20(14-15-25(23)33-28(24)35)39(36,37)34-19-12-10-18(11-13-19)29(30,31)32/h10-17,34H,2-9H2,1H3,(H,33,35).

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

2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 558.62 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 56974219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).