4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C25H27N3O7S — CID 41040136

IUPAC4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C25H27N3O7S/c1-26(2)36(33,34)17-12-10-16(11-13-17)21(29)20-22(30)23(31)28(14-7-15-35-4)25(20)18-8-5-6-9-19(18)27(3)24(25)32/h5-6,8-13,29H,7,14-15H2,1-4H3/t25-/m1/s1
InChIKeyUZVKUFAKCFPMOW-RUZDIDTESA-N
MW513.57 g/mol
LogP1.53
Rot. Bonds7

About 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 41040136) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID41040136
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C25H27N3O7S/c1-26(2)36(33,34)17-12-10-16(11-13-17)21(29)20-22(30)23(31)28(14-7-15-35-4)25(20)18-8-5-6-9-19(18)27(3)24(25)32/h5-6,8-13,29H,7,14-15H2,1-4H3/t25-/m1/s1
InChIKeyUZVKUFAKCFPMOW-RUZDIDTESA-N
XLogP1.53
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 18818790
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122803
3-[(E)-hydroxy-[(3R)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 98327729
3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 25303024
4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 18818775
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013442
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391
(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614322
(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18818881
4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 50987948
(3R)-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122863
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 41040136) is 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UZVKUFAKCFPMOW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-26(2)36(33,34)17-12-10-16(11-13-17)21(29)20-22(30)23(31)28(14-7-15-35-4)25(20)18-8-5-6-9-19(18)27(3)24(25)32/h5-6,8-13,29H,7,14-15H2,1-4H3/t25-/m1/s1.
What are the key properties of 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 513.57 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 41040136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).