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

C24H25N3O7S — CID 25303024

IUPAC3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H25N3O7S/c1-25(2)35(32,33)16-9-7-8-15(14-16)20(28)19-21(29)22(30)27(12-13-34-4)24(19)17-10-5-6-11-18(17)26(3)23(24)31/h5-11,14,28H,12-13H2,1-4H3/t24-/m0/s1
InChIKeyFKRFRXGHUWPPQD-DEOSSOPVSA-N
MW499.55 g/mol
LogP1.14
Rot. Bonds6

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

3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 25303024) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID25303024
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Name3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H25N3O7S/c1-25(2)35(32,33)16-9-7-8-15(14-16)20(28)19-21(29)22(30)27(12-13-34-4)24(19)17-10-5-6-11-18(17)26(3)23(24)31/h5-11,14,28H,12-13H2,1-4H3/t24-/m0/s1
InChIKeyFKRFRXGHUWPPQD-DEOSSOPVSA-N
XLogP1.14
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 51.14
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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Related Compounds

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
4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41040136
3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 27309328
(3S)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122906
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013442
(4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820915
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122803
(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820987
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
4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 50987948
(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6070321
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 25303024) is 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is COCCN1C(=O)C(=O)C(=C(O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FKRFRXGHUWPPQD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-25(2)35(32,33)16-9-7-8-15(14-16)20(28)19-21(29)22(30)27(12-13-34-4)24(19)17-10-5-6-11-18(17)26(3)23(24)31/h5-11,14,28H,12-13H2,1-4H3/t24-/m0/s1.
What are the key properties of 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 499.55 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25303024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).