(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C26H20ClN3O4 — CID 108604388

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H20ClN3O4/c1-34-16-6-7-20(27)18(12-16)24(31)22-23(19-13-29-21-5-3-2-4-17(19)21)30(26(33)25(22)32)14-15-8-10-28-11-9-15/h2-13,23,29,31H,14H2,1H3/b24-22+
InChIKeyNZZNHJFPDPLDLI-ZNTNEXAZSA-N
MW473.92 g/mol
LogP4.85
Rot. Bonds5

About (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108604388) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108604388
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H20ClN3O4/c1-34-16-6-7-20(27)18(12-16)24(31)22-23(19-13-29-21-5-3-2-4-17(19)21)30(26(33)25(22)32)14-15-8-10-28-11-9-15/h2-13,23,29,31H,14H2,1H3/b24-22+
InChIKeyNZZNHJFPDPLDLI-ZNTNEXAZSA-N
XLogP4.85
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
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-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604339
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651692
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604396
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108695582
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604384
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579876
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604180
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646311
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108691079
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590194
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645431
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594115

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108604388) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2c[nH]c3ccccc23)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NZZNHJFPDPLDLI-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-34-16-6-7-20(27)18(12-16)24(31)22-23(19-13-29-21-5-3-2-4-17(19)21)30(26(33)25(22)32)14-15-8-10-28-11-9-15/h2-13,23,29,31H,14H2,1H3/b24-22+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 473.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).