3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

C29H28N2O3 — CID 110580068

About 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110580068) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
• PubChem CID: 110580068
• Molecular Formula: C29H28N2O3
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
• SMILES: Cc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccccc3OC(C)C)C2=O)c(C)c1
• InChI: InChI=1S/C29H28N2O3/c1-18(2)34-25-12-8-7-11-24(25)31-28(32)26(22-14-13-19(3)17-20(22)4)27(29(31)33)30-16-15-21-9-5-6-10-23(21)30/h5-14,17-18H,15-16H2,1-4H3
• InChIKey: TZRHRRWXEXWNRB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.44
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 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110580068) is 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?

The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccccc3OC(C)C)C2=O)c(C)c1.

What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?

The InChIKey is TZRHRRWXEXWNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-18(2)34-25-12-8-7-11-24(25)31-28(32)26(22-14-13-19(3)17-20(22)4)27(29(31)33)30-16-15-21-9-5-6-10-23(21)30/h5-14,17-18H,15-16H2,1-4H3.

What are the key properties of 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?

3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).