4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C27H19N3O4 — CID 108577925

IUPAC4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H19N3O4/c1-34-19-6-4-5-17(13-19)24-23(25(31)21-15-29-22-8-3-2-7-20(21)22)26(32)27(33)30(24)18-11-9-16(14-28)10-12-18/h2-13,15,24,29,31H,1H3/b25-23-
InChIKeyJZGBABAJJWFDHQ-BZZOAKBMSA-N
MW449.47 g/mol
LogP4.67
Rot. Bonds4

About 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108577925) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108577925
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H19N3O4/c1-34-19-6-4-5-17(13-19)24-23(25(31)21-15-29-22-8-3-2-7-20(21)22)26(32)27(33)30(24)18-11-9-16(14-28)10-12-18/h2-13,15,24,29,31H,1H3/b25-23-
InChIKeyJZGBABAJJWFDHQ-BZZOAKBMSA-N
XLogP4.67
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698691
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577229
4-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108577952
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108670930
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108670408
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108675626
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647503
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575634
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713027
(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638584
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108613138
ethyl 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681954

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108577925) is 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1cccc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is JZGBABAJJWFDHQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H19N3O4/c1-34-19-6-4-5-17(13-19)24-23(25(31)21-15-29-22-8-3-2-7-20(21)22)26(32)27(33)30(24)18-11-9-16(14-28)10-12-18/h2-13,15,24,29,31H,1H3/b25-23-.
What are the key properties of 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 449.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[hydroxy(1H-indol-3-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108577925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).