methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate

C15H17F3N2O2 — CID 89282320

IUPACmethyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)n1c(C)cc2c(C(F)(F)F)c(N)ccc21
InChIInChI=1S/C15H17F3N2O2/c1-8-7-9-11(20(8)14(2,3)13(21)22-4)6-5-10(19)12(9)15(16,17)18/h5-7H,19H2,1-4H3
InChIKeyCZCKJPWEFQMZTK-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.46
Rot. Bonds2

About methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate

methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate (PubChem CID 89282320) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate
PubChem CID89282320
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Namemethyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)n1c(C)cc2c(C(F)(F)F)c(N)ccc21
InChIInChI=1S/C15H17F3N2O2/c1-8-7-9-11(20(8)14(2,3)13(21)22-4)6-5-10(19)12(9)15(16,17)18/h5-7H,19H2,1-4H3
InChIKeyCZCKJPWEFQMZTK-UHFFFAOYSA-N
XLogP3.46
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate (CID 89282320) is methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)n1c(C)cc2c(C(F)(F)F)c(N)ccc21.
What is the InChIKey of methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate?
The InChIKey is CZCKJPWEFQMZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-8-7-9-11(20(8)14(2,3)13(21)22-4)6-5-10(19)12(9)15(16,17)18/h5-7H,19H2,1-4H3.
What are the key properties of methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate?
methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate has a molecular weight of 314.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2-methyl-4-(trifluoromethyl)indol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 89282320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).