(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C29H26N2O6 — CID 108690625

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C29H26N2O6/c1-36-23-12-9-18(15-24(23)37-2)27(33)25-26(17-7-10-20(32)11-8-17)31(29(35)28(25)34)14-13-19-16-30-22-6-4-3-5-21(19)22/h3-12,15-16,26,30,32-33H,13-14H2,1-2H3/b27-25+
InChIKeyWTYPOKJHDRMMIG-IMVLJIQESA-N
MW498.54 g/mol
LogP4.56
Rot. Bonds7

About (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108690625) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID108690625
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C29H26N2O6/c1-36-23-12-9-18(15-24(23)37-2)27(33)25-26(17-7-10-20(32)11-8-17)31(29(35)28(25)34)14-13-19-16-30-22-6-4-3-5-21(19)22/h3-12,15-16,26,30,32-33H,13-14H2,1-2H3/b27-25+
InChIKeyWTYPOKJHDRMMIG-IMVLJIQESA-N
XLogP4.56
TPSA112.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
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

(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690660
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622
(5S)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496559
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690634
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709038
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690647
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108690667
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 76535732
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695841
5-(4-bromo-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 74836500

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 108690625) is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc(O)cc2)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is WTYPOKJHDRMMIG-IMVLJIQESA-N. The full InChI is InChI=1S/C29H26N2O6/c1-36-23-12-9-18(15-24(23)37-2)27(33)25-26(17-7-10-20(32)11-8-17)31(29(35)28(25)34)14-13-19-16-30-22-6-4-3-5-21(19)22/h3-12,15-16,26,30,32-33H,13-14H2,1-2H3/b27-25+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 498.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108690625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).