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

C28H23ClN2O4 — CID 6001895

IUPAC(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClN2O4/c1-35-21-12-8-18(9-13-21)26(32)24-25(17-6-10-20(29)11-7-17)31(28(34)27(24)33)15-14-19-16-30-23-5-3-2-4-22(19)23/h2-13,16,25,30,32H,14-15H2,1H3/b26-24+
InChIKeyMMZCYKHCLOMRHI-SHHOIMCASA-N
MW486.96 g/mol
LogP5.49
Rot. Bonds6

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

(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 6001895) has the molecular formula C28H23ClN2O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
PubChem CID6001895
Molecular FormulaC28H23ClN2O4
Molecular Weight486.96 g/mol
Exact Mass486.13
IUPAC Name(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H23ClN2O4/c1-35-21-12-8-18(9-13-21)26(32)24-25(17-6-10-20(29)11-7-17)31(28(34)27(24)33)15-14-19-16-30-23-5-3-2-4-22(19)23/h2-13,16,25,30,32H,14-15H2,1H3/b26-24+
InChIKeyMMZCYKHCLOMRHI-SHHOIMCASA-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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 6001895) is (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is MMZCYKHCLOMRHI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H23ClN2O4/c1-35-21-12-8-18(9-13-21)26(32)24-25(17-6-10-20(29)11-7-17)31(28(34)27(24)33)15-14-19-16-30-23-5-3-2-4-22(19)23/h2-13,16,25,30,32H,14-15H2,1H3/b26-24+.
What are the key properties of (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]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 (4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6001895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).