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

C26H26FN3O5 — CID 7013649

IUPAC(3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F
InChIInChI=1S/C26H26FN3O5/c1-16-7-8-17(15-19(16)27)22(31)21-23(32)24(33)30(10-9-29-11-13-35-14-12-29)26(21)18-5-3-4-6-20(18)28(2)25(26)34/h3-8,15,31H,9-14H2,1-2H3/t26-/m1/s1
InChIKeyYFIGCIINNHRHJU-AREMUKBSSA-N
MW479.51 g/mol
LogP2.02
Rot. Bonds4

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

(3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 7013649) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID7013649
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name(3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F
InChIInChI=1S/C26H26FN3O5/c1-16-7-8-17(15-19(16)27)22(31)21-23(32)24(33)30(10-9-29-11-13-35-14-12-29)26(21)18-5-3-4-6-20(18)28(2)25(26)34/h3-8,15,31H,9-14H2,1-2H3/t26-/m1/s1
InChIKeyYFIGCIINNHRHJU-AREMUKBSSA-N
XLogP2.02
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.02
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

1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3533332
(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
(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'-(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'-(2-morpholin-4-ylethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260736
(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820899
4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73225741
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
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013442

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (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) is (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)cc1F.
What is the InChIKey of (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is YFIGCIINNHRHJU-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-16-7-8-17(15-19(16)27)22(31)21-23(32)24(33)30(10-9-29-11-13-35-14-12-29)26(21)18-5-3-4-6-20(18)28(2)25(26)34/h3-8,15,31H,9-14H2,1-2H3/t26-/m1/s1.
What are the key properties of (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 479.51 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 7013649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).