(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C28H25N3O3 — CID 118231558

IUPAC(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIInChI=1S/C28H25N3O3/c1-17-5-8-19(9-6-17)25-24(26(32)21-4-3-12-29-15-21)27(33)28(34)31(25)13-11-20-16-30-23-14-18(2)7-10-22(20)23/h3-10,12,14-16,25,30,32H,11,13H2,1-2H3/b26-24+
InChIKeyXOVJDTGKFQPHGL-SHHOIMCASA-N
MW451.53 g/mol
LogP4.84
Rot. Bonds5

About (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 118231558) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID118231558
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIInChI=1S/C28H25N3O3/c1-17-5-8-19(9-6-17)25-24(26(32)21-4-3-12-29-15-21)27(33)28(34)31(25)13-11-20-16-30-23-14-18(2)7-10-22(20)23/h3-10,12,14-16,25,30,32H,11,13H2,1-2H3/b26-24+
InChIKeyXOVJDTGKFQPHGL-SHHOIMCASA-N
XLogP4.84
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[hydroxy(pyridin-3-yl)methylidene]-1-[3-(1H-indol-3-yl)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 159916063
4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide
CID 90671302
4-[3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 153274900
carbon dioxide;4-[hydroxy-(3-hydroxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 176542615
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17038178
(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
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497505
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038474
(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497518
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1.
What is the InChIKey of (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XOVJDTGKFQPHGL-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25N3O3/c1-17-5-8-19(9-6-17)25-24(26(32)21-4-3-12-29-15-21)27(33)28(34)31(25)13-11-20-16-30-23-14-18(2)7-10-22(20)23/h3-10,12,14-16,25,30,32H,11,13H2,1-2H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 118231558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).