(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C26H28N2O4 — CID 108610098

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H28N2O4/c1-15-10-11-16(2)19(14-15)24(29)22-23(28(12-7-13-32-4)26(31)25(22)30)21-17(3)27-20-9-6-5-8-18(20)21/h5-6,8-11,14,23,27,29H,7,12-13H2,1-4H3/b24-22+
InChIKeyYHQHDFZURBHZLU-ZNTNEXAZSA-N
MW432.52 g/mol
LogP4.55
Rot. Bonds6

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108610098) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108610098
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H28N2O4/c1-15-10-11-16(2)19(14-15)24(29)22-23(28(12-7-13-32-4)26(31)25(22)30)21-17(3)27-20-9-6-5-8-18(20)21/h5-6,8-11,14,23,27,29H,7,12-13H2,1-4H3/b24-22+
InChIKeyYHQHDFZURBHZLU-ZNTNEXAZSA-N
XLogP4.55
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.55
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': 'Aliphatic_long_chain', '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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610085
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610111
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610103
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610092
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6122970
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605843
(4E)-1-(3,5-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686410
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610069
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661123
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661230
(4E)-5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6123053
(4E)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661223

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108610098) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is YHQHDFZURBHZLU-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-15-10-11-16(2)19(14-15)24(29)22-23(28(12-7-13-32-4)26(31)25(22)30)21-17(3)27-20-9-6-5-8-18(20)21/h5-6,8-11,14,23,27,29H,7,12-13H2,1-4H3/b24-22+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 432.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).