4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C29H26N4O6S — CID 18818789

About 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 18818789) has the molecular formula C29H26N4O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 18818789
• Molecular Formula: C29H26N4O6S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• SMILES: C=CCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21
• InChI: InChI=1S/C29H26N4O6S/c1-4-16-32-23-10-6-5-9-22(23)29(28(32)37)24(26(35)27(36)33(29)18-19-8-7-15-30-17-19)25(34)20-11-13-21(14-12-20)40(38,39)31(2)3/h4-15,17,34H,1,16,18H2,2-3H3/b25-24+
• InChIKey: WTYANCGZZGOOQB-OCOZRVBESA-N
• XLogP: 2.64
• TPSA: 128.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	2.64
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 18818789) is 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is C=CCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21.

What is the InChIKey of 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is WTYANCGZZGOOQB-OCOZRVBESA-N. The full InChI is InChI=1S/C29H26N4O6S/c1-4-16-32-23-10-6-5-9-22(23)29(28(32)37)24(26(35)27(36)33(29)18-19-8-7-15-30-17-19)25(34)20-11-13-21(14-12-20)40(38,39)31(2)3/h4-15,17,34H,1,16,18H2,2-3H3/b25-24+.

What are the key properties of 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 558.62 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 18818789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).