(4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H18ClN3O3 — CID 108593323

About (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593323) has the molecular formula C25H18ClN3O3 and a molecular weight of 443.89 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108593323
• Molecular Formula: C25H18ClN3O3
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.10
• IUPAC Name: (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccncc1
• InChI: InChI=1S/C25H18ClN3O3/c1-14-18(26)6-4-8-20(14)29-22(15-9-11-27-12-10-15)21(24(31)25(29)32)23(30)17-13-28-19-7-3-2-5-16(17)19/h2-13,22,28,30H,1H3/b23-21-
• InChIKey: QBHJIBMZVKYAIF-LNVKXUELSA-N
• XLogP: 5.15
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593323) is (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2c[nH]c3ccccc23)C1c1ccncc1.

What is the InChIKey of (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The InChIKey is QBHJIBMZVKYAIF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H18ClN3O3/c1-14-18(26)6-4-8-20(14)29-22(15-9-11-27-12-10-15)21(24(31)25(29)32)23(30)17-13-28-19-7-3-2-5-16(17)19/h2-13,22,28,30H,1H3/b23-21-.

What are the key properties of (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

(4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 443.89 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).