methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate

C11H9F3N2O2 — CID 614749

IUPACmethyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N)[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C11H9F3N2O2/c1-18-10(17)8-6-3-2-5(11(12,13)14)4-7(6)16-9(8)15/h2-4,16H,15H2,1H3
InChIKeyXAWWTCCYXHDTFT-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.56
Rot. Bonds1

About methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate

methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate (PubChem CID 614749) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
PubChem CID614749
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Namemethyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N)[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C11H9F3N2O2/c1-18-10(17)8-6-3-2-5(11(12,13)14)4-7(6)16-9(8)15/h2-4,16H,15H2,1H3
InChIKeyXAWWTCCYXHDTFT-UHFFFAOYSA-N
XLogP2.56
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
CID 18929856
methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 22017497
methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 155519157
methyl 2-amino-5-methyl-1H-indole-3-carboxylate
CID 112695143
6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
CID 141445399
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 169207391
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
2-tert-butyl-7-(trifluoromethyl)-9H-carbazole
CID 46855216
methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 135386772
methyl 2,6-dimethyl-1H-indole-3-carboxylate
CID 74890490
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate (CID 614749) is methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate is COC(=O)c1c(N)[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate?
The InChIKey is XAWWTCCYXHDTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-18-10(17)8-6-3-2-5(11(12,13)14)4-7(6)16-9(8)15/h2-4,16H,15H2,1H3.
What are the key properties of methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate?
methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate has a molecular weight of 258.20 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).