(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C26H25ClN2O4 — CID 108646747

IUPAC(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2c[nH]c3ccccc23)ccc1Cl
InChIInChI=1S/C26H25ClN2O4/c1-2-33-21-13-15(11-12-19(21)27)24(30)22-23(18-14-28-20-10-6-5-9-17(18)20)29(26(32)25(22)31)16-7-3-4-8-16/h5-6,9-14,16,23,28,30H,2-4,7-8H2,1H3/b24-22+
InChIKeyLQMBTNCNGUICPL-ZNTNEXAZSA-N
MW464.95 g/mol
LogP5.58
Rot. Bonds5

About (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108646747) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108646747
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2c[nH]c3ccccc23)ccc1Cl
InChIInChI=1S/C26H25ClN2O4/c1-2-33-21-13-15(11-12-19(21)27)24(30)22-23(18-14-28-20-10-6-5-9-17(18)20)29(26(32)25(22)31)16-7-3-4-8-16/h5-6,9-14,16,23,28,30H,2-4,7-8H2,1H3/b24-22+
InChIKeyLQMBTNCNGUICPL-ZNTNEXAZSA-N
XLogP5.58
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.58
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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604466
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108580623
(4E)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646744
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657019
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604420
(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)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646273
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604339
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108603382
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-phenylpyrrolidine-2,3-dione
CID 108640829
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603530
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646121

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108646747) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2c[nH]c3ccccc23)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is LQMBTNCNGUICPL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-2-33-21-13-15(11-12-19(21)27)24(30)22-23(18-14-28-20-10-6-5-9-17(18)20)29(26(32)25(22)31)16-7-3-4-8-16/h5-6,9-14,16,23,28,30H,2-4,7-8H2,1H3/b24-22+.
What are the key properties of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 464.95 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).