(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C26H28N2O4 — CID 108603401

IUPAC(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H28N2O4/c1-4-17-9-11-18(12-10-17)24(29)22-23(20-15-27-21-8-6-5-7-19(20)21)28(26(31)25(22)30)13-14-32-16(2)3/h5-12,15-16,23,27,29H,4,13-14H2,1-3H3/b24-22+
InChIKeyFJIFQYMCGXMOLH-ZNTNEXAZSA-N
MW432.52 g/mol
LogP4.58
Rot. Bonds7

About (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108603401) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108603401
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H28N2O4/c1-4-17-9-11-18(12-10-17)24(29)22-23(20-15-27-21-8-6-5-7-19(20)21)28(26(31)25(22)30)13-14-32-16(2)3/h5-12,15-16,23,27,29H,4,13-14H2,1-3H3/b24-22+
InChIKeyFJIFQYMCGXMOLH-ZNTNEXAZSA-N
XLogP4.58
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108603382
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108695582
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616270
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646184
(4Z)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649138
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108646580
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646333
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604384
(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604556
(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646532
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649124
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646494

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108603401) is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is FJIFQYMCGXMOLH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-17-9-11-18(12-10-17)24(29)22-23(20-15-27-21-8-6-5-7-19(20)21)28(26(31)25(22)30)13-14-32-16(2)3/h5-12,15-16,23,27,29H,4,13-14H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 432.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).