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

C27H22N4O4 — CID 90671302

IUPAC4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide
SMILESNC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H22N4O4/c28-26(34)17-9-7-16(8-10-17)23-22(24(32)19-4-3-12-29-14-19)25(33)27(35)31(23)13-11-18-15-30-21-6-2-1-5-20(18)21/h1-10,12,14-15,23,30,32H,11,13H2,(H2,28,34)/b24-22+
InChIKeyAPQGGZDBSNFMQP-ZNTNEXAZSA-N
MW466.50 g/mol
LogP3.33
Rot. Bonds6

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

4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide (PubChem CID 90671302) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide
PubChem CID90671302
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide
SMILESNC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H22N4O4/c28-26(34)17-9-7-16(8-10-17)23-22(24(32)19-4-3-12-29-14-19)25(33)27(35)31(23)13-11-18-15-30-21-6-2-1-5-20(18)21/h1-10,12,14-15,23,30,32H,11,13H2,(H2,28,34)/b24-22+
InChIKeyAPQGGZDBSNFMQP-ZNTNEXAZSA-N
XLogP3.33
TPSA129.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.33
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-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 153274900
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-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496557
(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
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1497556
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5299916
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 51439980
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1496536

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
The IUPAC name of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide (CID 90671302) is 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide.
What is the SMILES notation for 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
The canonical SMILES for 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide is NC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
The InChIKey is APQGGZDBSNFMQP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22N4O4/c28-26(34)17-9-7-16(8-10-17)23-22(24(32)19-4-3-12-29-14-19)25(33)27(35)31(23)13-11-18-15-30-21-6-2-1-5-20(18)21/h1-10,12,14-15,23,30,32H,11,13H2,(H2,28,34)/b24-22+.
What are the key properties of 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide?
4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide has a molecular weight of 466.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide is sourced from PubChem (CID 90671302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).