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

C26H18N2O5 — CID 108646266

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H18N2O5/c29-24(15-10-11-20-21(12-15)33-14-32-20)22-23(18-13-27-19-9-5-4-8-17(18)19)28(26(31)25(22)30)16-6-2-1-3-7-16/h1-13,23,27,29H,14H2/b24-22+
InChIKeyCKOBLKNRARFITC-ZNTNEXAZSA-N
MW438.44 g/mol
LogP4.52
Rot. Bonds3

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

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108646266) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108646266
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H18N2O5/c29-24(15-10-11-20-21(12-15)33-14-32-20)22-23(18-13-27-19-9-5-4-8-17(18)19)28(26(31)25(22)30)16-6-2-1-3-7-16/h1-13,23,27,29H,14H2/b24-22+
InChIKeyCKOBLKNRARFITC-ZNTNEXAZSA-N
XLogP4.52
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681146
(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)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108651001
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603622
(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-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603797
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603624
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646244
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108585598
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646392
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646273
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108603963

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione (CID 108646266) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is CKOBLKNRARFITC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H18N2O5/c29-24(15-10-11-20-21(12-15)33-14-32-20)22-23(18-13-27-19-9-5-4-8-17(18)19)28(26(31)25(22)30)16-6-2-1-3-7-16/h1-13,23,27,29H,14H2/b24-22+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 438.44 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108646266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).