2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate

C18H23F3N2O3 — CID 158324865

IUPAC2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate
SMILESCCC(C)(C)C(=O)n1cc(CC[NH3+])c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H22N2O.C2HF3O2/c1-4-16(2,3)15(19)18-11-12(9-10-17)13-7-5-6-8-14(13)18;3-2(4,5)1(6)7/h5-8,11H,4,9-10,17H2,1-3H3;(H,6,7)
InChIKeyAUGODAKAKVLRQH-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.80
Rot. Bonds4

About 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate

2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate (PubChem CID 158324865) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate
PubChem CID158324865
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate
SMILESCCC(C)(C)C(=O)n1cc(CC[NH3+])c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H22N2O.C2HF3O2/c1-4-16(2,3)15(19)18-11-12(9-10-17)13-7-5-6-8-14(13)18;3-2(4,5)1(6)7/h5-8,11H,4,9-10,17H2,1-3H3;(H,6,7)
InChIKeyAUGODAKAKVLRQH-UHFFFAOYSA-N
XLogP1.80
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate (CID 158324865) is 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate is CCC(C)(C)C(=O)n1cc(CC[NH3+])c2ccccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
The InChIKey is AUGODAKAKVLRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.C2HF3O2/c1-4-16(2,3)15(19)18-11-12(9-10-17)13-7-5-6-8-14(13)18;3-2(4,5)1(6)7/h5-8,11H,4,9-10,17H2,1-3H3;(H,6,7).
What are the key properties of 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate has a molecular weight of 372.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylbutanoyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).