4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide

C28H24N4O4 — CID 153274900

IUPAC4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2C(=C(O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H24N4O4/c1-29-27(35)18-10-8-17(9-11-18)24-23(25(33)20-5-4-13-30-15-20)26(34)28(36)32(24)14-12-19-16-31-22-7-3-2-6-21(19)22/h2-11,13,15-16,24,31,33H,12,14H2,1H3,(H,29,35)
InChIKeyVRFJCJSTAIDMJV-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.59
Rot. Bonds6

About 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide

4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide (PubChem CID 153274900) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
PubChem CID153274900
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2C(=C(O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H24N4O4/c1-29-27(35)18-10-8-17(9-11-18)24-23(25(33)20-5-4-13-30-15-20)26(34)28(36)32(24)14-12-19-16-31-22-7-3-2-6-21(19)22/h2-11,13,15-16,24,31,33H,12,14H2,1H3,(H,29,35)
InChIKeyVRFJCJSTAIDMJV-UHFFFAOYSA-N
XLogP3.59
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
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

4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide
CID 90671302
4-[hydroxy(pyridin-3-yl)methylidene]-1-[3-(1H-indol-3-yl)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 159916063
(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 118231558
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038474
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 51439980
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496536
methyl 4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 17038288
methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496621
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038178
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1494623
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556

Frequently Asked Questions

What is the IUPAC name of 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide (CID 153274900) is 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(C2C(=C(O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide?
The InChIKey is VRFJCJSTAIDMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-29-27(35)18-10-8-17(9-11-18)24-23(25(33)20-5-4-13-30-15-20)26(34)28(36)32(24)14-12-19-16-31-22-7-3-2-6-21(19)22/h2-11,13,15-16,24,31,33H,12,14H2,1H3,(H,29,35).
What are the key properties of 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide?
4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide has a molecular weight of 480.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 153274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).