(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C26H20FN3O3 — CID 108696427

IUPAC(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccncc2)C(=O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c1-15-21(19-4-2-3-5-20(19)29-15)23-22(24(31)17-10-12-28-13-11-17)25(32)26(33)30(23)14-16-6-8-18(27)9-7-16/h2-13,23,29,31H,14H2,1H3/b24-22+
InChIKeyISONSPZLXZWHKX-ZNTNEXAZSA-N
MW441.46 g/mol
LogP4.63
Rot. Bonds4

About (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108696427) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108696427
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccncc2)C(=O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c1-15-21(19-4-2-3-5-20(19)29-15)23-22(24(31)17-10-12-28-13-11-17)25(32)26(33)30(23)14-16-6-8-18(27)9-7-16/h2-13,23,29,31H,14H2,1H3/b24-22+
InChIKeyISONSPZLXZWHKX-ZNTNEXAZSA-N
XLogP4.63
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696434
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640954
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696396
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696456
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610111
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696405
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661123
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108656254
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610092
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599482
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108661300

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108696427) is (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccncc2)C(=O)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is ISONSPZLXZWHKX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20FN3O3/c1-15-21(19-4-2-3-5-20(19)29-15)23-22(24(31)17-10-12-28-13-11-17)25(32)26(33)30(23)14-16-6-8-18(27)9-7-16/h2-13,23,29,31H,14H2,1H3/b24-22+.
What are the key properties of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 441.46 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).