[4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C25H24N2O6 — CID 108611027

IUPAC[4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H24N2O6/c1-15(28)33-17-10-8-16(9-11-17)22-21(24(30)25(31)27(22)12-5-13-32-2)23(29)19-14-26-20-7-4-3-6-18(19)20/h3-4,6-11,14,22,26,29H,5,12-13H2,1-2H3/b23-21-
InChIKeyJGDILJHTTLDYTC-LNVKXUELSA-N
MW448.48 g/mol
LogP3.55
Rot. Bonds7

About [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611027) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611027
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H24N2O6/c1-15(28)33-17-10-8-16(9-11-17)22-21(24(30)25(31)27(22)12-5-13-32-2)23(29)19-14-26-20-7-4-3-6-18(19)20/h3-4,6-11,14,22,26,29H,5,12-13H2,1-2H3/b23-21-
InChIKeyJGDILJHTTLDYTC-LNVKXUELSA-N
XLogP3.55
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.55
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576794
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619715
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108583503
[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611066
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108620734
[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663338
[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611052
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636390
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108646311
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108706880
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108649577
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635515

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611027) is [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COCCCN1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is JGDILJHTTLDYTC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-15(28)33-17-10-8-16(9-11-17)22-21(24(30)25(31)27(22)12-5-13-32-2)23(29)19-14-26-20-7-4-3-6-18(19)20/h3-4,6-11,14,22,26,29H,5,12-13H2,1-2H3/b23-21-.
What are the key properties of [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 448.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).