1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H28FN3O5 — CID 3533332

IUPAC1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)C2(C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C27H28FN3O5/c1-3-30-21-7-5-4-6-19(21)27(26(30)35)22(23(32)18-9-8-17(2)20(28)16-18)24(33)25(34)31(27)11-10-29-12-14-36-15-13-29/h4-9,16,32H,3,10-15H2,1-2H3
InChIKeyNCEVLQUAELCBOQ-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.41
Rot. Bonds5

About 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 3533332) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID3533332
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)C2(C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C27H28FN3O5/c1-3-30-21-7-5-4-6-19(21)27(26(30)35)22(23(32)18-9-8-17(2)20(28)16-18)24(33)25(34)31(27)11-10-29-12-14-36-15-13-29/h4-9,16,32H,3,10-15H2,1-2H3
InChIKeyNCEVLQUAELCBOQ-UHFFFAOYSA-N
XLogP2.41
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013649
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4042464
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260714
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-morpholin-4-ylethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260736
4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73225741
(3S)-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31647014
(3S)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122906
(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
(3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614734
(3R)-4'-[hydroxy(phenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31646615
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3565598
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 664618

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 3533332) is 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCN1C(=O)C2(C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21.
What is the InChIKey of 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is NCEVLQUAELCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-3-30-21-7-5-4-6-19(21)27(26(30)35)22(23(32)18-9-8-17(2)20(28)16-18)24(33)25(34)31(27)11-10-29-12-14-36-15-13-29/h4-9,16,32H,3,10-15H2,1-2H3.
What are the key properties of 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 493.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 3533332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).