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

C29H28N2O5 — CID 108609996

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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108609996) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108609996
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1[nH]c2ccccc2c1C1/C(=C(\O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1Cc1ccco1
• InChI: InChI=1S/C29H28N2O5/c1-17(2)16-36-20-9-6-8-19(14-20)27(32)25-26(24-18(3)30-23-12-5-4-11-22(23)24)31(29(34)28(25)33)15-21-10-7-13-35-21/h4-14,17,26,30,32H,15-16H2,1-3H3/b27-25+
• InChIKey: BYOIGBRUTBJRRK-IMVLJIQESA-N
• XLogP: 5.73
• TPSA: 95.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108609996) is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]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-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1[nH]c2ccccc2c1C1/C(=C(\O)c2cccc(OCC(C)C)c2)C(=O)C(=O)N1Cc1ccco1.

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

The InChIKey is BYOIGBRUTBJRRK-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28N2O5/c1-17(2)16-36-20-9-6-8-19(14-20)27(32)25-26(24-18(3)30-23-12-5-4-11-22(23)24)31(29(34)28(25)33)15-21-10-7-13-35-21/h4-14,17,26,30,32H,15-16H2,1-3H3/b27-25+.

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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 484.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).