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

C22H19F3N6O2 — CID 10310592

IUPAC3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIInChI=1S/C22H19F3N6O2/c1-30-6-8-31(9-7-30)21-27-11-14(22(23,24)25)18(28-21)17-16(19(32)29-20(17)33)13-10-26-15-5-3-2-4-12(13)15/h2-5,10-11,26H,6-9H2,1H3,(H,29,32,33)
InChIKeyGWDLZNVBMKUQLK-UHFFFAOYSA-N
MW456.43 g/mol
LogP2.30
Rot. Bonds3

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

3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione (PubChem CID 10310592) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione
PubChem CID10310592
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIInChI=1S/C22H19F3N6O2/c1-30-6-8-31(9-7-30)21-27-11-14(22(23,24)25)18(28-21)17-16(19(32)29-20(17)33)13-10-26-15-5-3-2-4-12(13)15/h2-5,10-11,26H,6-9H2,1H3,(H,29,32,33)
InChIKeyGWDLZNVBMKUQLK-UHFFFAOYSA-N
XLogP2.30
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione (CID 10310592) is 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione is CN1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione?
The InChIKey is GWDLZNVBMKUQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-30-6-8-31(9-7-30)21-27-11-14(22(23,24)25)18(28-21)17-16(19(32)29-20(17)33)13-10-26-15-5-3-2-4-12(13)15/h2-5,10-11,26H,6-9H2,1H3,(H,29,32,33).
What are the key properties of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione has a molecular weight of 456.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10310592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).