(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

C30H28N2O5 — CID 1497499

About (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione

(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (PubChem CID 1497499) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 1497499
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C30H28N2O5/c1-18-8-10-19(11-9-18)28(33)26-27(23-16-21(36-2)12-13-25(23)37-3)32(30(35)29(26)34)15-14-20-17-31-24-7-5-4-6-22(20)24/h4-13,16-17,27,31,33H,14-15H2,1-3H3/t27-/m0/s1
• InChIKey: MWDHTLNLDBHQIJ-MHZLTWQESA-N
• XLogP: 5.16
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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 (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione (CID 1497499) is (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is COc1ccc(OC)c([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)c1.

What is the InChIKey of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

The InChIKey is MWDHTLNLDBHQIJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H28N2O5/c1-18-8-10-19(11-9-18)28(33)26-27(23-16-21(36-2)12-13-25(23)37-3)32(30(35)29(26)34)15-14-20-17-31-24-7-5-4-6-22(20)24/h4-13,16-17,27,31,33H,14-15H2,1-3H3/t27-/m0/s1.

What are the key properties of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione?

(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1497499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).