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

C30H22N2O3 — CID 108603963

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

(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108603963) has the molecular formula C30H22N2O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108603963
• Molecular Formula: C30H22N2O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.16
• IUPAC Name: (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C30H22N2O3/c1-18-8-2-7-13-25(18)32-27(23-17-31-24-12-6-5-11-22(23)24)26(29(34)30(32)35)28(33)21-15-14-19-9-3-4-10-20(19)16-21/h2-17,27,31,33H,1H3/b28-26+
• InChIKey: NBRUALXBXCTIBM-BYCLXTJYSA-N
• XLogP: 6.26
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	6.26
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)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108603963) is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1N1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1c[nH]c2ccccc12.

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

The InChIKey is NBRUALXBXCTIBM-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H22N2O3/c1-18-8-2-7-13-25(18)32-27(23-17-31-24-12-6-5-11-22(23)24)26(29(34)30(32)35)28(33)21-15-14-19-9-3-4-10-20(19)16-21/h2-17,27,31,33H,1H3/b28-26+.

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

(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.52 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).