(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C27H24N2O3 — CID 108646532

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

(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108646532) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108646532
• Molecular Formula: C27H24N2O3
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18
• IUPAC Name: (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C27H24N2O3/c1-2-3-14-29-24(21-16-28-22-11-7-6-10-20(21)22)23(26(31)27(29)32)25(30)19-13-12-17-8-4-5-9-18(17)15-19/h4-13,15-16,24,28,30H,2-3,14H2,1H3/b25-23+
• InChIKey: UDYQEIFTCGEFNW-WJTDDFOZSA-N
• XLogP: 5.54
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108646532) is (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1c[nH]c2ccccc12.

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

The InChIKey is UDYQEIFTCGEFNW-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-2-3-14-29-24(21-16-28-22-11-7-6-10-20(21)22)23(26(31)27(29)32)25(30)19-13-12-17-8-4-5-9-18(17)15-19/h4-13,15-16,24,28,30H,2-3,14H2,1H3/b25-23+.

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

(4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 424.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-butyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).