4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C28H34N4O6S — CID 50987948

About 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 50987948) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 50987948
• Molecular Formula: C28H34N4O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C12C(=O)N(CC)c1ccccc12
• InChI: InChI=1S/C28H34N4O6S/c1-6-30(7-2)17-18-32-26(35)25(34)23(24(33)19-13-15-20(16-14-19)39(37,38)29(4)5)28(32)21-11-9-10-12-22(21)31(8-3)27(28)36/h9-16,33H,6-8,17-18H2,1-5H3
• InChIKey: QBDDEKBPXZSGFZ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 50987948) is 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C12C(=O)N(CC)c1ccccc12.

What is the InChIKey of 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is QBDDEKBPXZSGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-6-30(7-2)17-18-32-26(35)25(34)23(24(33)19-13-15-20(16-14-19)39(37,38)29(4)5)28(32)21-11-9-10-12-22(21)31(8-3)27(28)36/h9-16,33H,6-8,17-18H2,1-5H3.

What are the key properties of 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 554.67 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 50987948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).