(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C27H24N2O6 — CID 108605788

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H24N2O6/c1-28-15-18(17-9-4-5-10-19(17)28)24-23(25(30)22-20(33-2)11-6-12-21(22)34-3)26(31)27(32)29(24)14-16-8-7-13-35-16/h4-13,15,24,30H,14H2,1-3H3/b25-23+
InChIKeyDYIGUHSFQKHULG-WJTDDFOZSA-N
MW472.50 g/mol
LogP4.41
Rot. Bonds6

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108605788) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108605788
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H24N2O6/c1-28-15-18(17-9-4-5-10-19(17)28)24-23(25(30)22-20(33-2)11-6-12-21(22)34-3)26(31)27(32)29(24)14-16-8-7-13-35-16/h4-13,15,24,30H,14H2,1-3H3/b25-23+
InChIKeyDYIGUHSFQKHULG-WJTDDFOZSA-N
XLogP4.41
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605769
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639905
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602137
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702954
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3798708
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596923
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108696121
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614480
(4E,5S)-5-(2,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98112353
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614414
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614483
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617019

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108605788) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1cn(C)c2ccccc12.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is DYIGUHSFQKHULG-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-28-15-18(17-9-4-5-10-19(17)28)24-23(25(30)22-20(33-2)11-6-12-21(22)34-3)26(31)27(32)29(24)14-16-8-7-13-35-16/h4-13,15,24,30H,14H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 472.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).