1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione

C22H22F3N3O2 — CID 23363944

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCN2CCN(Cc3ccccc3)CC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-6-7-19-18(14-17)20(29)21(30)28(19)13-12-26-8-10-27(11-9-26)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyQZDGMCJLWVUIME-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.05
Rot. Bonds5

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione

1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione (PubChem CID 23363944) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione
PubChem CID23363944
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCN2CCN(Cc3ccccc3)CC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)17-6-7-19-18(14-17)20(29)21(30)28(19)13-12-26-8-10-27(11-9-26)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyQZDGMCJLWVUIME-UHFFFAOYSA-N
XLogP3.05
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.05
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-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione (CID 23363944) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione is O=C1C(=O)N(CCN2CCN(Cc3ccccc3)CC2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione?
The InChIKey is QZDGMCJLWVUIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)17-6-7-19-18(14-17)20(29)21(30)28(19)13-12-26-8-10-27(11-9-26)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione has a molecular weight of 417.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)indole-2,3-dione is sourced from PubChem (CID 23363944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).