4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C26H29N3O7S — CID 18818775

IUPAC4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C26H29N3O7S/c1-5-14-28-20-9-7-6-8-19(20)26(25(28)33)21(23(31)24(32)29(26)15-16-36-4)22(30)17-10-12-18(13-11-17)37(34,35)27(2)3/h6-13,30H,5,14-16H2,1-4H3/b22-21+
InChIKeyDUJJAEPCMBYMSG-QURGRASLSA-N
MW527.60 g/mol
LogP1.92
Rot. Bonds8

About 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 18818775) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID18818775
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Name4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C26H29N3O7S/c1-5-14-28-20-9-7-6-8-19(20)26(25(28)33)21(23(31)24(32)29(26)15-16-36-4)22(30)17-10-12-18(13-11-17)37(34,35)27(2)3/h6-13,30H,5,14-16H2,1-4H3/b22-21+
InChIKeyDUJJAEPCMBYMSG-QURGRASLSA-N
XLogP1.92
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 18818775) is 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is CCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21.
What is the InChIKey of 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DUJJAEPCMBYMSG-QURGRASLSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-5-14-28-20-9-7-6-8-19(20)26(25(28)33)21(23(31)24(32)29(26)15-16-36-4)22(30)17-10-12-18(13-11-17)37(34,35)27(2)3/h6-13,30H,5,14-16H2,1-4H3/b22-21+.
What are the key properties of 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 527.60 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 18818775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).