1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

C27H23ClN2O3 — CID 110546253

About 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione

1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110546253) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
• PubChem CID: 110546253
• Molecular Formula: C27H23ClN2O3
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
• SMILES: CCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C27H23ClN2O3/c1-2-33-22-13-9-20(10-14-22)24-25(29-16-15-19-5-3-4-6-23(19)29)27(32)30(26(24)31)17-18-7-11-21(28)12-8-18/h3-14H,2,15-17H2,1H3
• InChIKey: WSPKZYUWNHCMCL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110546253) is 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?

The InChIKey is WSPKZYUWNHCMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-2-33-22-13-9-20(10-14-22)24-25(29-16-15-19-5-3-4-6-23(19)29)27(32)30(26(24)31)17-18-7-11-21(28)12-8-18/h3-14H,2,15-17H2,1H3.

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione?

1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 458.95 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).