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

C26H21ClN2O3S — CID 108691804

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCn1cc(CCN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)c2ccccc21
InChIInChI=1S/C26H21ClN2O3S/c1-28-15-17(19-8-2-3-9-20(19)28)11-12-29-23(21-10-5-13-33-21)22(25(31)26(29)32)24(30)16-6-4-7-18(27)14-16/h2-10,13-15,23,30H,11-12H2,1H3/b24-22-
InChIKeyYZBCIOKARFMAFQ-GYHWCHFESA-N
MW476.99 g/mol
LogP5.56
Rot. Bonds5

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108691804) has the molecular formula C26H21ClN2O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108691804
Molecular FormulaC26H21ClN2O3S
Molecular Weight476.99 g/mol
Exact Mass476.10
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCn1cc(CCN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)c2ccccc21
InChIInChI=1S/C26H21ClN2O3S/c1-28-15-17(19-8-2-3-9-20(19)28)11-12-29-23(21-10-5-13-33-21)22(25(31)26(29)32)24(30)16-6-4-7-18(27)14-16/h2-10,13-15,23,30H,11-12H2,1H3/b24-22-
InChIKeyYZBCIOKARFMAFQ-GYHWCHFESA-N
XLogP5.56
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.56
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

(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-[(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
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691781
(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-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038208
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108696075
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108692152
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038189
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622405
1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3732372

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108691804) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cn1cc(CCN2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)c2ccccc21.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is YZBCIOKARFMAFQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21ClN2O3S/c1-28-15-17(19-8-2-3-9-20(19)28)11-12-29-23(21-10-5-13-33-21)22(25(31)26(29)32)24(30)16-6-4-7-18(27)14-16/h2-10,13-15,23,30H,11-12H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 476.99 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108691804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).