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

C31H30N2O5 — CID 108695830

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

(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108695830) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108695830
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C31H30N2O5/c1-19(2)18-38-24-12-10-20(11-13-24)29(35)27-28(21-6-5-7-23(34)16-21)33(31(37)30(27)36)15-14-22-17-32-26-9-4-3-8-25(22)26/h3-13,16-17,19,28,32,34-35H,14-15,18H2,1-2H3/b29-27+
• InChIKey: CUTAUOKOQMICMH-ORIPQNMZSA-N
• XLogP: 5.57
• TPSA: 102.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
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)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 108695830) is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2cccc(O)c2)cc1.

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

The InChIKey is CUTAUOKOQMICMH-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-19(2)18-38-24-12-10-20(11-13-24)29(35)27-28(21-6-5-7-23(34)16-21)33(31(37)30(27)36)15-14-22-17-32-26-9-4-3-8-25(22)26/h3-13,16-17,19,28,32,34-35H,14-15,18H2,1-2H3/b29-27+.

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

(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 510.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108695830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).