(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H22N2O3S — CID 17038189

IUPAC(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cccs2)cc1
InChIInChI=1S/C26H22N2O3S/c1-16-8-10-17(11-9-16)24(29)22-23(21-7-4-14-32-21)28(26(31)25(22)30)13-12-18-15-27-20-6-3-2-5-19(18)20/h2-11,14-15,23,27,29H,12-13H2,1H3/b24-22-
InChIKeyMFJSFMIBLUZTJL-GYHWCHFESA-N
MW442.54 g/mol
LogP5.20
Rot. Bonds5

About (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 17038189) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID17038189
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cccs2)cc1
InChIInChI=1S/C26H22N2O3S/c1-16-8-10-17(11-9-16)24(29)22-23(21-7-4-14-32-21)28(26(31)25(22)30)13-12-18-15-27-20-6-3-2-5-19(18)20/h2-11,14-15,23,27,29H,12-13H2,1H3/b24-22-
InChIKeyMFJSFMIBLUZTJL-GYHWCHFESA-N
XLogP5.20
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038208
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 17038703
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038178
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 51439980
(4E)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6239378
(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497518
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497505
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691772
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497499
carbon dioxide;4-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 176542615

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 17038189) is (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is MFJSFMIBLUZTJL-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-16-8-10-17(11-9-16)24(29)22-23(21-7-4-14-32-21)28(26(31)25(22)30)13-12-18-15-27-20-6-3-2-5-19(18)20/h2-11,14-15,23,27,29H,12-13H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 442.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 17038189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).