(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C26H27ClN2O5 — CID 108605825

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2cn(C)c3ccccc23)c1
InChIInChI=1S/C26H27ClN2O5/c1-4-34-16-10-11-20(27)18(14-16)24(30)22-23(29(12-7-13-33-3)26(32)25(22)31)19-15-28(2)21-9-6-5-8-17(19)21/h5-6,8-11,14-15,23,30H,4,7,12-13H2,1-3H3/b24-22+
InChIKeyUEUJUMDTNOACGC-ZNTNEXAZSA-N
MW482.96 g/mol
LogP4.69
Rot. Bonds8

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108605825) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108605825
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2cn(C)c3ccccc23)c1
InChIInChI=1S/C26H27ClN2O5/c1-4-34-16-10-11-20(27)18(14-16)24(30)22-23(29(12-7-13-33-3)26(32)25(22)31)19-15-28(2)21-9-6-5-8-17(19)21/h5-6,8-11,14-15,23,30H,4,7,12-13H2,1-3H3/b24-22+
InChIKeyUEUJUMDTNOACGC-ZNTNEXAZSA-N
XLogP4.69
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650171
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683870
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605843
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597517
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614868
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614955
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691781
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650269
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650072
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615286
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108645958
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646322

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108605825) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2cn(C)c3ccccc23)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is UEUJUMDTNOACGC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-4-34-16-10-11-20(27)18(14-16)24(30)22-23(29(12-7-13-33-3)26(32)25(22)31)19-15-28(2)21-9-6-5-8-17(19)21/h5-6,8-11,14-15,23,30H,4,7,12-13H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 482.96 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).