(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C28H25ClN2O4S — CID 108691781

IUPAC(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(CCc3cn(C)c4ccccc34)C2c2cccs2)c1
InChIInChI=1S/C28H25ClN2O4S/c1-3-35-18-10-11-21(29)20(15-18)26(32)24-25(23-9-6-14-36-23)31(28(34)27(24)33)13-12-17-16-30(2)22-8-5-4-7-19(17)22/h4-11,14-16,25,32H,3,12-13H2,1-2H3/b26-24-
InChIKeyMXWHWTAWABPDCV-LCUIJRPUSA-N
MW521.04 g/mol
LogP5.96
Rot. Bonds7

About (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108691781) has the molecular formula C28H25ClN2O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108691781
Molecular FormulaC28H25ClN2O4S
Molecular Weight521.04 g/mol
Exact Mass520.12
IUPAC Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(CCc3cn(C)c4ccccc34)C2c2cccs2)c1
InChIInChI=1S/C28H25ClN2O4S/c1-3-35-18-10-11-21(29)20(15-18)26(32)24-25(23-9-6-14-36-23)31(28(34)27(24)33)13-12-17-16-30(2)22-8-5-4-7-19(17)22/h4-11,14-16,25,32H,3,12-13H2,1-2H3/b26-24-
InChIKeyMXWHWTAWABPDCV-LCUIJRPUSA-N
XLogP5.96
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691804
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691801
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108650171
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691772
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691793
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691831
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605825
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588464
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691997
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587681
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624203
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621883

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108691781) is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(CCc3cn(C)c4ccccc34)C2c2cccs2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is MXWHWTAWABPDCV-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25ClN2O4S/c1-3-35-18-10-11-21(29)20(15-18)26(32)24-25(23-9-6-14-36-23)31(28(34)27(24)33)13-12-17-16-30(2)22-8-5-4-7-19(17)22/h4-11,14-16,25,32H,3,12-13H2,1-2H3/b26-24-.
What are the key properties of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 521.04 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108691781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).