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

C27H19Cl2FN2O3 — CID 108696434

IUPAC(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C27H19Cl2FN2O3/c1-14-22(18-4-2-3-5-21(18)31-14)24-23(25(33)16-8-11-19(28)20(29)12-16)26(34)27(35)32(24)13-15-6-9-17(30)10-7-15/h2-12,24,31,33H,13H2,1H3/b25-23+
InChIKeyNBLUDAOZELFRRE-WJTDDFOZSA-N
MW509.36 g/mol
LogP6.54
Rot. Bonds4

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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108696434) has the molecular formula C27H19Cl2FN2O3 and a molecular weight of 509.36 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108696434
Molecular FormulaC27H19Cl2FN2O3
Molecular Weight509.36 g/mol
Exact Mass508.08
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C27H19Cl2FN2O3/c1-14-22(18-4-2-3-5-21(18)31-14)24-23(25(33)16-8-11-19(28)20(29)12-16)26(34)27(35)32(24)13-15-6-9-17(30)10-7-15/h2-12,24,31,33H,13H2,1H3/b25-23+
InChIKeyNBLUDAOZELFRRE-WJTDDFOZSA-N
XLogP6.54
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696427
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696456
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696396
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108696405
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610111
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610045
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661123
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610103
ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694469
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610092
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661230
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686336

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108696434) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is NBLUDAOZELFRRE-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H19Cl2FN2O3/c1-14-22(18-4-2-3-5-21(18)31-14)24-23(25(33)16-8-11-19(28)20(29)12-16)26(34)27(35)32(24)13-15-6-9-17(30)10-7-15/h2-12,24,31,33H,13H2,1H3/b25-23+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 509.36 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).