4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C24H21ClN2O5 — CID 5071300

IUPAC4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCN1C(=O)C2(C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC2CCCO2)c2ccccc21
InChIInChI=1S/C24H21ClN2O5/c1-26-18-7-3-2-6-17(18)24(23(26)31)19(20(28)14-8-10-15(25)11-9-14)21(29)22(30)27(24)13-16-5-4-12-32-16/h2-3,6-11,16,28H,4-5,12-13H2,1H3
InChIKeyRWGLXYLKMUDOLU-UHFFFAOYSA-N
MW452.89 g/mol
LogP3.07
Rot. Bonds3

About 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 5071300) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID5071300
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCN1C(=O)C2(C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC2CCCO2)c2ccccc21
InChIInChI=1S/C24H21ClN2O5/c1-26-18-7-3-2-6-17(18)24(23(26)31)19(20(28)14-8-10-15(25)11-9-14)21(29)22(30)27(24)13-16-5-4-12-32-16/h2-3,6-11,16,28H,4-5,12-13H2,1H3
InChIKeyRWGLXYLKMUDOLU-UHFFFAOYSA-N
XLogP3.07
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3962218
(3R)-4'-[hydroxy(phenyl)methylidene]-1'-[[(2R)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122879
4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3628585
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122836
(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122978
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122803
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391
(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41036412
(3R,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98381467
(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 2016797
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4519720
(3R)-4'-[hydroxy(phenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31646615

Frequently Asked Questions

What is the IUPAC name of 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 5071300) is 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CN1C(=O)C2(C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC2CCCO2)c2ccccc21.
What is the InChIKey of 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is RWGLXYLKMUDOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-26-18-7-3-2-6-17(18)24(23(26)31)19(20(28)14-8-10-15(25)11-9-14)21(29)22(30)27(24)13-16-5-4-12-32-16/h2-3,6-11,16,28H,4-5,12-13H2,1H3.
What are the key properties of 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 452.89 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 5071300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).