4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H24N2O4 — CID 4126723

IUPAC4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H24N2O4/c1-34-21-11-7-10-19(16-21)25-24(26(31)18-8-3-2-4-9-18)27(32)28(33)30(25)15-14-20-17-29-23-13-6-5-12-22(20)23/h2-13,16-17,25,29,31H,14-15H2,1H3
InChIKeyFCNCHHSDIZHAAF-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.84
Rot. Bonds6

About 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4126723) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID4126723
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H24N2O4/c1-34-21-11-7-10-19(16-21)25-24(26(31)18-8-3-2-4-9-18)27(32)28(33)30(25)15-14-20-17-29-23-13-6-5-12-22(20)23/h2-13,16-17,25,29,31H,14-15H2,1H3
InChIKeyFCNCHHSDIZHAAF-UHFFFAOYSA-N
XLogP4.84
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
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-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4144223
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496606
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 76535732
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
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
(5S)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496559
(5R)-5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1497518
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 108695841
(4Z)-5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 17039070
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496584

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 4126723) is 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FCNCHHSDIZHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-34-21-11-7-10-19(16-21)25-24(26(31)18-8-3-2-4-9-18)27(32)28(33)30(25)15-14-20-17-29-23-13-6-5-12-22(20)23/h2-13,16-17,25,29,31H,14-15H2,1H3.
What are the key properties of 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4126723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).