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

C26H21N3O4 — CID 108695823

IUPAC(4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2cccc(O)c2)/C1=C(\O)c1ccncc1
InChIInChI=1S/C26H21N3O4/c30-19-5-3-4-17(14-19)23-22(24(31)16-8-11-27-12-9-16)25(32)26(33)29(23)13-10-18-15-28-21-7-2-1-6-20(18)21/h1-9,11-12,14-15,23,28,30-31H,10,13H2/b24-22+
InChIKeyWDEHCGDVGCGSED-ZNTNEXAZSA-N
MW439.47 g/mol
LogP3.93
Rot. Bonds5

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

(4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108695823) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID108695823
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name(4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2cccc(O)c2)/C1=C(\O)c1ccncc1
InChIInChI=1S/C26H21N3O4/c30-19-5-3-4-17(14-19)23-22(24(31)16-8-11-27-12-9-16)25(32)26(33)29(23)13-10-18-15-28-21-7-2-1-6-20(18)21/h1-9,11-12,14-15,23,28,30-31H,10,13H2/b24-22+
InChIKeyWDEHCGDVGCGSED-ZNTNEXAZSA-N
XLogP3.93
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695827
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695830
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695841
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695845
4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4126723
carbon dioxide;4-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 176542615
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038258
(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497518
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690634
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4144223
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496606
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 108695823) is (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2cccc(O)c2)/C1=C(\O)c1ccncc1.
What is the InChIKey of (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is WDEHCGDVGCGSED-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21N3O4/c30-19-5-3-4-17(14-19)23-22(24(31)16-8-11-27-12-9-16)25(32)26(33)29(23)13-10-18-15-28-21-7-2-1-6-20(18)21/h1-9,11-12,14-15,23,28,30-31H,10,13H2/b24-22+.
What are the key properties of (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 439.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108695823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).