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

C26H19ClN2O3 — CID 108603847

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H19ClN2O3/c1-15-9-11-18(12-10-15)29-23(20-14-28-21-8-3-2-7-19(20)21)22(25(31)26(29)32)24(30)16-5-4-6-17(27)13-16/h2-14,23,28,30H,1H3/b24-22+
InChIKeySHZHYLKOMIKYBI-ZNTNEXAZSA-N
MW442.90 g/mol
LogP5.76
Rot. Bonds3

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108603847) has the molecular formula C26H19ClN2O3 and a molecular weight of 442.90 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108603847
Molecular FormulaC26H19ClN2O3
Molecular Weight442.90 g/mol
Exact Mass442.11
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H19ClN2O3/c1-15-9-11-18(12-10-15)29-23(20-14-28-21-8-3-2-7-19(20)21)22(25(31)26(29)32)24(30)16-5-4-6-17(27)13-16/h2-14,23,28,30H,1H3/b24-22+
InChIKeySHZHYLKOMIKYBI-ZNTNEXAZSA-N
XLogP5.76
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.76
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-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680942
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108603934
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603855
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603684
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603506
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603835
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680952
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616802
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681293
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680862
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680954
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108603654

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 108603847) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SHZHYLKOMIKYBI-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H19ClN2O3/c1-15-9-11-18(12-10-15)29-23(20-14-28-21-8-3-2-7-19(20)21)22(25(31)26(29)32)24(30)16-5-4-6-17(27)13-16/h2-14,23,28,30H,1H3/b24-22+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 442.90 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).