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

C26H30N4O6S — CID 27309328

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

3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 27309328) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 27309328
• Molecular Formula: C26H30N4O6S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.19
• IUPAC Name: 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CCN1C(=O)[C@@]2(C(=C(O)c3cccc(S(=O)(=O)N(C)C)c3)C(=O)C(=O)N2CCN(C)C)c2ccccc21
• InChI: InChI=1S/C26H30N4O6S/c1-6-29-20-13-8-7-12-19(20)26(25(29)34)21(23(32)24(33)30(26)15-14-27(2)3)22(31)17-10-9-11-18(16-17)37(35,36)28(4)5/h7-13,16,31H,6,14-15H2,1-5H3/t26-/m0/s1
• InChIKey: RSAOYNAOACJKSK-SANMLTNESA-N
• XLogP: 1.44
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.44
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 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 27309328) is 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CCN1C(=O)[C@@]2(C(=C(O)c3cccc(S(=O)(=O)N(C)C)c3)C(=O)C(=O)N2CCN(C)C)c2ccccc21.

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

The InChIKey is RSAOYNAOACJKSK-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-6-29-20-13-8-7-12-19(20)26(25(29)34)21(23(32)24(33)30(26)15-14-27(2)3)22(31)17-10-9-11-18(16-17)37(35,36)28(4)5/h7-13,16,31H,6,14-15H2,1-5H3/t26-/m0/s1.

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

3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 526.62 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 27309328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).