(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

C26H28N2O5 — CID 108585455

IUPAC(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C26H28N2O5/c1-3-5-8-13-28-23(16-11-12-20(29)21(14-16)33-4-2)22(25(31)26(28)32)24(30)18-15-27-19-10-7-6-9-17(18)19/h6-7,9-12,14-15,23,27,29-30H,3-5,8,13H2,1-2H3/b24-22-
InChIKeyLDEVQAGVVLIQSB-GYHWCHFESA-N
MW448.52 g/mol
LogP4.88
Rot. Bonds8

About (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108585455) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108585455
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C26H28N2O5/c1-3-5-8-13-28-23(16-11-12-20(29)21(14-16)33-4-2)22(25(31)26(28)32)24(30)18-15-27-19-10-7-6-9-17(18)19/h6-7,9-12,14-15,23,27,29-30H,3-5,8,13H2,1-2H3/b24-22-
InChIKeyLDEVQAGVVLIQSB-GYHWCHFESA-N
XLogP4.88
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496540
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646670
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108620734
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108715724
1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3783942
(4E)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646496
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636390
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 44860710
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620571
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108585496
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108649577
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619715

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108585455) is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is LDEVQAGVVLIQSB-GYHWCHFESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-5-8-13-28-23(16-11-12-20(29)21(14-16)33-4-2)22(25(31)26(28)32)24(30)18-15-27-19-10-7-6-9-17(18)19/h6-7,9-12,14-15,23,27,29-30H,3-5,8,13H2,1-2H3/b24-22-.
What are the key properties of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 448.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108585455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).