4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H23ClN2O4 — CID 4144223

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H23ClN2O4/c1-35-21-6-4-5-18(15-21)25-24(26(32)17-9-11-20(29)12-10-17)27(33)28(34)31(25)14-13-19-16-30-23-8-3-2-7-22(19)23/h2-12,15-16,25,30,32H,13-14H2,1H3
InChIKeyBJRNQVWZERKEQP-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.49
Rot. Bonds6

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4144223) has the molecular formula C28H23ClN2O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID4144223
Molecular FormulaC28H23ClN2O4
Molecular Weight486.96 g/mol
Exact Mass486.13
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H23ClN2O4/c1-35-21-6-4-5-18(15-21)25-24(26(32)17-9-11-20(29)12-10-17)27(33)28(34)31(25)14-13-19-16-30-23-8-3-2-7-22(19)23/h2-12,15-16,25,30,32H,13-14H2,1H3
InChIKeyBJRNQVWZERKEQP-UHFFFAOYSA-N
XLogP5.49
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.49
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(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4126723
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496584
(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
(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
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5299922
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1497523
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 3611622
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5291719

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 4144223) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BJRNQVWZERKEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4/c1-35-21-6-4-5-18(15-21)25-24(26(32)17-9-11-20(29)12-10-17)27(33)28(34)31(25)14-13-19-16-30-23-8-3-2-7-22(19)23/h2-12,15-16,25,30,32H,13-14H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 486.96 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).