3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C23H19F3N4O2 — CID 50994285

IUPAC3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)17-6-5-13(30-9-7-27-8-10-30)11-15(17)19-20(22(32)29-21(19)31)16-12-28-18-4-2-1-3-14(16)18/h1-6,11-12,27-28H,7-10H2,(H,29,31,32)
InChIKeyKSWPVLJUULLKJR-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.16
Rot. Bonds3

About 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 50994285) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID50994285
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)17-6-5-13(30-9-7-27-8-10-30)11-15(17)19-20(22(32)29-21(19)31)16-12-28-18-4-2-1-3-14(16)18/h1-6,11-12,27-28H,7-10H2,(H,29,31,32)
InChIKeyKSWPVLJUULLKJR-UHFFFAOYSA-N
XLogP3.16
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 50994285) is 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is KSWPVLJUULLKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)17-6-5-13(30-9-7-27-8-10-30)11-15(17)19-20(22(32)29-21(19)31)16-12-28-18-4-2-1-3-14(16)18/h1-6,11-12,27-28H,7-10H2,(H,29,31,32).
What are the key properties of 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 440.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[5-piperazin-1-yl-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 50994285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).