(4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C30H27ClN2O4 — CID 108684308

About (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684308) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108684308
• Molecular Formula: C30H27ClN2O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.17
• IUPAC Name: (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cn(C)c3ccccc23)c1
• InChI: InChI=1S/C30H27ClN2O4/c1-18(2)17-37-22-8-6-7-19(15-22)28(34)26-27(24-16-32(3)25-10-5-4-9-23(24)25)33(30(36)29(26)35)21-13-11-20(31)12-14-21/h4-16,18,27,34H,17H2,1-3H3/b28-26+
• InChIKey: UFYSJOPGWGFMBA-BYCLXTJYSA-N
• XLogP: 6.49
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684308) is (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cn(C)c3ccccc23)c1.

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

The InChIKey is UFYSJOPGWGFMBA-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-18(2)17-37-22-8-6-7-19(15-22)28(34)26-27(24-16-32(3)25-10-5-4-9-23(24)25)33(30(36)29(26)35)21-13-11-20(31)12-14-21/h4-16,18,27,34H,17H2,1-3H3/b28-26+.

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

(4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 515.01 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).