(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C25H23ClN2O3 — CID 108604466

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O3/c26-16-12-10-15(11-13-16)23(29)21-22(19-14-27-20-9-5-4-8-18(19)20)28(25(31)24(21)30)17-6-2-1-3-7-17/h4-5,8-14,17,22,27,29H,1-3,6-7H2/b23-21+
InChIKeyKQIYNLWUFWJWQA-XTQSDGFTSA-N
MW434.92 g/mol
LogP5.58
Rot. Bonds3

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108604466) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108604466
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O3/c26-16-12-10-15(11-13-16)23(29)21-22(19-14-27-20-9-5-4-8-18(19)20)28(25(31)24(21)30)17-6-2-1-3-7-17/h4-5,8-14,17,22,27,29H,1-3,6-7H2/b23-21+
InChIKeyKQIYNLWUFWJWQA-XTQSDGFTSA-N
XLogP5.58
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646747
(4E)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604493
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604420
(4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646744
(4Z)-1-cyclohexyl-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640160
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680952
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634590
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604205
(4Z)-1-cyclohexyl-5-(4-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108643016
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
CID 108641736
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108604466) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCCC2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is KQIYNLWUFWJWQA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c26-16-12-10-15(11-13-16)23(29)21-22(19-14-27-20-9-5-4-8-18(19)20)28(25(31)24(21)30)17-6-2-1-3-7-17/h4-5,8-14,17,22,27,29H,1-3,6-7H2/b23-21+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 434.92 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).