(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione

C24H23ClN2O4 — CID 108650278

IUPAC(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C24H23ClN2O4/c1-4-11-27-21(16-13-26(2)18-8-6-5-7-15(16)18)20(23(29)24(27)30)22(28)14-9-10-19(31-3)17(25)12-14/h5-10,12-13,21,28H,4,11H2,1-3H3/b22-20+
InChIKeyXGRRPXHXXYAJLP-LSDHQDQOSA-N
MW438.91 g/mol
LogP4.67
Rot. Bonds5

About (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108650278) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108650278
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C24H23ClN2O4/c1-4-11-27-21(16-13-26(2)18-8-6-5-7-15(16)18)20(23(29)24(27)30)22(28)14-9-10-19(31-3)17(25)12-14/h5-10,12-13,21,28H,4,11H2,1-3H3/b22-20+
InChIKeyXGRRPXHXXYAJLP-LSDHQDQOSA-N
XLogP4.67
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.67
H-Bond Donors ≤ 51
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-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650104
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650292
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650269
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683890
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691801
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631433
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650305
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650072
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650297
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637541
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652366

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione (CID 108650278) is (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)C1c1cn(C)c2ccccc12.
What is the InChIKey of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is XGRRPXHXXYAJLP-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-4-11-27-21(16-13-26(2)18-8-6-5-7-15(16)18)20(23(29)24(27)30)22(28)14-9-10-19(31-3)17(25)12-14/h5-10,12-13,21,28H,4,11H2,1-3H3/b22-20+.
What are the key properties of (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 438.91 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108650278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).