(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione

C29H25N3O4 — CID 108605680

About (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108605680) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
• PubChem CID: 108605680
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3\C(=O)C(=O)N(c4ccccc4)C3c3cn(C)c4ccccc34)cc21
• InChI: InChI=1S/C29H25N3O4/c1-30-14-15-36-24-13-12-18(16-23(24)30)27(33)25-26(21-17-31(2)22-11-7-6-10-20(21)22)32(29(35)28(25)34)19-8-4-3-5-9-19/h3-13,16-17,26,33H,14-15H2,1-2H3/b27-25+
• InChIKey: GEJXNMSDCKONNO-IMVLJIQESA-N
• XLogP: 4.63
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione (CID 108605680) is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3\C(=O)C(=O)N(c4ccccc4)C3c3cn(C)c4ccccc34)cc21.

What is the InChIKey of (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?

The InChIKey is GEJXNMSDCKONNO-IMVLJIQESA-N. The full InChI is InChI=1S/C29H25N3O4/c1-30-14-15-36-24-13-12-18(16-23(24)30)27(33)25-26(21-17-31(2)22-11-7-6-10-20(21)22)32(29(35)28(25)34)19-8-4-3-5-9-19/h3-13,16-17,26,33H,14-15H2,1-2H3/b27-25+.

What are the key properties of (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 479.54 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108605680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).