(4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C27H19Cl2FN2O3 — CID 17038278

IUPAC(4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C27H19Cl2FN2O3/c28-17-7-10-20(21(29)13-17)24-23(25(33)15-5-8-18(30)9-6-15)26(34)27(35)32(24)12-11-16-14-31-22-4-2-1-3-19(16)22/h1-10,13-14,24,31,33H,11-12H2/b25-23-
InChIKeyRZIIDPIHJDLJSQ-BZZOAKBMSA-N
MW509.36 g/mol
LogP6.28
Rot. Bonds5

About (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 17038278) has the molecular formula C27H19Cl2FN2O3 and a molecular weight of 509.36 g/mol. Its IUPAC name is (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID17038278
Molecular FormulaC27H19Cl2FN2O3
Molecular Weight509.36 g/mol
Exact Mass508.08
IUPAC Name(4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C27H19Cl2FN2O3/c28-17-7-10-20(21(29)13-17)24-23(25(33)15-5-8-18(30)9-6-15)26(34)27(35)32(24)12-11-16-14-31-22-4-2-1-3-19(16)22/h1-10,13-14,24,31,33H,11-12H2/b25-23-
InChIKeyRZIIDPIHJDLJSQ-BZZOAKBMSA-N
XLogP6.28
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 56.28
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)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 6023866
5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 4614159
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5299922
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496584
(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496557
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3565815
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038258
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496606
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4144223

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 17038278) is (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2c[nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)/C1=C(/O)c1ccc(F)cc1.
What is the InChIKey of (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is RZIIDPIHJDLJSQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H19Cl2FN2O3/c28-17-7-10-20(21(29)13-17)24-23(25(33)15-5-8-18(30)9-6-15)26(34)27(35)32(24)12-11-16-14-31-22-4-2-1-3-19(16)22/h1-10,13-14,24,31,33H,11-12H2/b25-23-.
What are the key properties of (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 509.36 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 17038278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).