1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione

C21H20F3N3O2 — CID 7029286

IUPAC1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-5-3-4-15(12-16)13-25-8-10-26(11-9-25)14-27-18-7-2-1-6-17(18)19(28)20(27)29/h1-7,12H,8-11,13-14H2
InChIKeyFCFSCOGQQUKHHI-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.01
Rot. Bonds4

About 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione

1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 7029286) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID7029286
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-5-3-4-15(12-16)13-25-8-10-26(11-9-25)14-27-18-7-2-1-6-17(18)19(28)20(27)29/h1-7,12H,8-11,13-14H2
InChIKeyFCFSCOGQQUKHHI-UHFFFAOYSA-N
XLogP3.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione (CID 7029286) is 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc21.
What is the InChIKey of 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is FCFSCOGQQUKHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)16-5-3-4-15(12-16)13-25-8-10-26(11-9-25)14-27-18-7-2-1-6-17(18)19(28)20(27)29/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione?
1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 403.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 7029286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).