(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C27H30N2O6 — CID 108646322

IUPAC(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2c[nH]c3ccccc23)c(OCC)c1
InChIInChI=1S/C27H30N2O6/c1-4-34-17-11-12-19(22(15-17)35-5-2)25(30)23-24(20-16-28-21-10-7-6-9-18(20)21)29(13-8-14-33-3)27(32)26(23)31/h6-7,9-12,15-16,24,28,30H,4-5,8,13-14H2,1-3H3/b25-23+
InChIKeyYYYQOQMSGHWRQR-WJTDDFOZSA-N
MW478.55 g/mol
LogP4.42
Rot. Bonds10

About (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108646322) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108646322
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2c[nH]c3ccccc23)c(OCC)c1
InChIInChI=1S/C27H30N2O6/c1-4-34-17-11-12-19(22(15-17)35-5-2)25(30)23-24(20-16-28-21-10-7-6-9-18(20)21)29(13-8-14-33-3)27(32)26(23)31/h6-7,9-12,15-16,24,28,30H,4-5,8,13-14H2,1-3H3/b25-23+
InChIKeyYYYQOQMSGHWRQR-WJTDDFOZSA-N
XLogP4.42
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
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': 'Aliphatic_long_chain', '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-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108646496
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646670
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646311
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646307
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604535
(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604556
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646333
[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611052
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646121
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636390
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631154
(5R)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40995311

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108646322) is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2c[nH]c3ccccc23)c(OCC)c1.
What is the InChIKey of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is YYYQOQMSGHWRQR-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-4-34-17-11-12-19(22(15-17)35-5-2)25(30)23-24(20-16-28-21-10-7-6-9-18(20)21)29(13-8-14-33-3)27(32)26(23)31/h6-7,9-12,15-16,24,28,30H,4-5,8,13-14H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 478.55 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).