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

C32H31FN2O4 — CID 108696456

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

(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108696456) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696456
• Molecular Formula: C32H31FN2O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.23
• IUPAC Name: (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2c(C)[nH]c3ccccc23)ccc1OCC(C)C
• InChI: InChI=1S/C32H31FN2O4/c1-18(2)17-39-26-14-11-22(15-19(26)3)30(36)28-29(27-20(4)34-25-8-6-5-7-24(25)27)35(32(38)31(28)37)16-21-9-12-23(33)13-10-21/h5-15,18,29,34,36H,16-17H2,1-4H3/b30-28+
• InChIKey: NSJSSTQEUFBSSY-SJCQXOIGSA-N
• XLogP: 6.58
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.58
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-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108696456) is (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2c(C)[nH]c3ccccc23)ccc1OCC(C)C.

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

The InChIKey is NSJSSTQEUFBSSY-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-18(2)17-39-26-14-11-22(15-19(26)3)30(36)28-29(27-20(4)34-25-8-6-5-7-24(25)27)35(32(38)31(28)37)16-21-9-12-23(33)13-10-21/h5-15,18,29,34,36H,16-17H2,1-4H3/b30-28+.

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

(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 526.61 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).