(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione

C28H23ClN2O5 — CID 108603835

IUPAC(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)C2c2c[nH]c3ccccc23)cc1Cl
InChIInChI=1S/C28H23ClN2O5/c1-15-8-10-16(11-9-15)31-25(19-14-30-21-7-5-4-6-17(19)21)24(27(33)28(31)34)26(32)18-12-20(29)23(36-3)13-22(18)35-2/h4-14,25,30,32H,1-3H3/b26-24+
InChIKeyXEFMGOBRONMWMM-SHHOIMCASA-N
MW502.95 g/mol
LogP5.77
Rot. Bonds5

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108603835) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108603835
Molecular FormulaC28H23ClN2O5
Molecular Weight502.95 g/mol
Exact Mass502.13
IUPAC Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)C2c2c[nH]c3ccccc23)cc1Cl
InChIInChI=1S/C28H23ClN2O5/c1-15-8-10-16(11-9-15)31-25(19-14-30-21-7-5-4-6-17(19)21)24(27(33)28(31)34)26(32)18-12-20(29)23(36-3)13-22(18)35-2/h4-14,25,30,32H,1-3H3/b26-24+
InChIKeyXEFMGOBRONMWMM-SHHOIMCASA-N
XLogP5.77
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 55.77
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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646230
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680992
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681000
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681317
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603847
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108681014
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646269
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603855
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581058
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603659
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618604
(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680937

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 108603835) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)C2c2c[nH]c3ccccc23)cc1Cl.
What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XEFMGOBRONMWMM-SHHOIMCASA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-15-8-10-16(11-9-15)31-25(19-14-30-21-7-5-4-6-17(19)21)24(27(33)28(31)34)26(32)18-12-20(29)23(36-3)13-22(18)35-2/h4-14,25,30,32H,1-3H3/b26-24+.
What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.95 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).