3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C28H27F3N4O3 — CID 22410261

About 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22410261) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
• PubChem CID: 22410261
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
• SMILES: CCN(CC)CC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(C(F)(F)F)c21
• InChI: InChI=1S/C28H27F3N4O3/c1-3-34(4-2)13-16(36)14-35-15-20(18-9-7-10-21(25(18)35)28(29,30)31)24-23(26(37)33-27(24)38)19-12-32-22-11-6-5-8-17(19)22/h5-12,15-16,32,36H,3-4,13-14H2,1-2H3,(H,33,37,38)
• InChIKey: YAFHESUJQRVNFL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 90.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22410261) is 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CCN(CC)CC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(C(F)(F)F)c21.

What is the InChIKey of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

The InChIKey is YAFHESUJQRVNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-3-34(4-2)13-16(36)14-35-15-20(18-9-7-10-21(25(18)35)28(29,30)31)24-23(26(37)33-27(24)38)19-12-32-22-11-6-5-8-17(19)22/h5-12,15-16,32,36H,3-4,13-14H2,1-2H3,(H,33,37,38).

What are the key properties of 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 524.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22410261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).