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

C29H22N2O4 — CID 108610045

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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108610045) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108610045
• Molecular Formula: C29H22N2O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.16
• IUPAC Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1Cc1ccco1
• InChI: InChI=1S/C29H22N2O4/c1-17-24(22-10-4-5-11-23(22)30-17)26-25(28(33)29(34)31(26)16-21-9-6-14-35-21)27(32)20-13-12-18-7-2-3-8-19(18)15-20/h2-15,26,30,32H,16H2,1H3/b27-25+
• InChIKey: DRCUHMBRRVEQFQ-IMVLJIQESA-N
• XLogP: 5.84
• TPSA: 86.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108610045) is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1[nH]c2ccccc2c1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1Cc1ccco1.

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

The InChIKey is DRCUHMBRRVEQFQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H22N2O4/c1-17-24(22-10-4-5-11-23(22)30-17)26-25(28(33)29(34)31(26)16-21-9-6-14-35-21)27(32)20-13-12-18-7-2-3-8-19(18)15-20/h2-15,26,30,32H,16H2,1H3/b27-25+.

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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 462.51 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).