(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C28H22N2O6 — CID 108681146

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C28H22N2O6/c1-15-11-16(7-9-21(15)34-2)26(31)24-25(19-13-29-20-6-4-3-5-18(19)20)30(28(33)27(24)32)17-8-10-22-23(12-17)36-14-35-22/h3-13,25,29,31H,14H2,1-2H3/b26-24+
InChIKeyJOIBSFINODVNTK-SHHOIMCASA-N
MW482.49 g/mol
LogP4.84
Rot. Bonds4

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108681146) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108681146
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C28H22N2O6/c1-15-11-16(7-9-21(15)34-2)26(31)24-25(19-13-29-20-6-4-3-5-18(19)20)30(28(33)27(24)32)17-8-10-22-23(12-17)36-14-35-22/h3-13,25,29,31H,14H2,1-2H3/b26-24+
InChIKeyJOIBSFINODVNTK-SHHOIMCASA-N
XLogP4.84
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(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-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681162
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646266
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681133
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681233
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680885
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646273
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598305
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680974
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108700835
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603530
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681323
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603792

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108681146) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2c[nH]c3ccccc23)cc1C.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is JOIBSFINODVNTK-SHHOIMCASA-N. The full InChI is InChI=1S/C28H22N2O6/c1-15-11-16(7-9-21(15)34-2)26(31)24-25(19-13-29-20-6-4-3-5-18(19)20)30(28(33)27(24)32)17-8-10-22-23(12-17)36-14-35-22/h3-13,25,29,31H,14H2,1-2H3/b26-24+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 482.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).