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

C23H22N2O3S — CID 108623897

IUPAC(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2cccs2)/C1=C(/O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N2O3S/c26-21(16-13-24-17-10-5-4-9-15(16)17)19-20(18-11-6-12-29-18)25(23(28)22(19)27)14-7-2-1-3-8-14/h4-6,9-14,20,24,26H,1-3,7-8H2/b21-19-
InChIKeyPUJVWYOKWBPBRU-VZCXRCSSSA-N
MW406.51 g/mol
LogP4.98
Rot. Bonds3

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

(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623897) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623897
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2cccs2)/C1=C(/O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H22N2O3S/c26-21(16-13-24-17-10-5-4-9-15(16)17)19-20(18-11-6-12-29-18)25(23(28)22(19)27)14-7-2-1-3-8-14/h4-6,9-14,20,24,26H,1-3,7-8H2/b21-19-
InChIKeyPUJVWYOKWBPBRU-VZCXRCSSSA-N
XLogP4.98
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.98
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)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640160
(4Z)-1-cyclohexyl-5-(4-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108643016
(4Z)-1-cyclopentyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644102
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623417
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624580
(4Z)-1-(3-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622025
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604420
(4Z)-1-cyclopentyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624608
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(1-methylindol-3-yl)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691772
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604466
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624603

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623897) is (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCCC2)C(c2cccs2)/C1=C(/O)c1c[nH]c2ccccc12.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is PUJVWYOKWBPBRU-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-21(16-13-24-17-10-5-4-9-15(16)17)19-20(18-11-6-12-29-18)25(23(28)22(19)27)14-7-2-1-3-8-14/h4-6,9-14,20,24,26H,1-3,7-8H2/b21-19-.
What are the key properties of (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 406.51 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).