(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C26H18ClN3O5 — CID 108681293

About (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108681293) has the molecular formula C26H18ClN3O5 and a molecular weight of 487.90 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108681293
• Molecular Formula: C26H18ClN3O5
• Molecular Weight: 487.90 g/mol
• Exact Mass: 487.09
• IUPAC Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc([N+](=O)[O-])c3)C2c2c[nH]c3ccccc23)cc1Cl
• InChI: InChI=1S/C26H18ClN3O5/c1-14-9-10-16(12-20(14)27)29-23(19-13-28-21-8-3-2-7-18(19)21)22(25(32)26(29)33)24(31)15-5-4-6-17(11-15)30(34)35/h2-13,23,28,31H,1H3/b24-22+
• InChIKey: DMSODGDTBPRBJH-ZNTNEXAZSA-N
• XLogP: 5.66
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.90
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108681293) is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc([N+](=O)[O-])c3)C2c2c[nH]c3ccccc23)cc1Cl.

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

The InChIKey is DMSODGDTBPRBJH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H18ClN3O5/c1-14-9-10-16(12-20(14)27)29-23(19-13-28-21-8-3-2-7-18(19)21)22(25(32)26(29)33)24(31)15-5-4-6-17(11-15)30(34)35/h2-13,23,28,31H,1H3/b24-22+.

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

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 487.90 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).