(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H18N2O6 — CID 108609201

IUPAC(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H18N2O6/c1-13-6-8-19(33-13)22-21(23(28)16-11-26-17-5-3-2-4-15(16)17)24(29)25(30)27(22)14-7-9-18-20(10-14)32-12-31-18/h2-11,22,26,28H,12H2,1H3/b23-21-
InChIKeyMNTWCJYKETUMSE-LNVKXUELSA-N
MW442.43 g/mol
LogP4.42
Rot. Bonds3

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

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609201) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108609201
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H18N2O6/c1-13-6-8-19(33-13)22-21(23(28)16-11-26-17-5-3-2-4-15(16)17)24(29)25(30)27(22)14-7-9-18-20(10-14)32-12-31-18/h2-11,22,26,28H,12H2,1H3/b23-21-
InChIKeyMNTWCJYKETUMSE-LNVKXUELSA-N
XLogP4.42
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.42
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'}

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Related Compounds

(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108674670
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658650
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609209
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108715724
(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
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609236
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659576
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659054
(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
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657923
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658445
(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638584

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609201) is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)o1.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is MNTWCJYKETUMSE-LNVKXUELSA-N. The full InChI is InChI=1S/C25H18N2O6/c1-13-6-8-19(33-13)22-21(23(28)16-11-26-17-5-3-2-4-15(16)17)24(29)25(30)27(22)14-7-9-18-20(10-14)32-12-31-18/h2-11,22,26,28H,12H2,1H3/b23-21-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 442.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).