methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate

C15H10F3NO2S — CID 135380906

IUPACmethyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccsc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C15H10F3NO2S/c1-21-14(20)8-2-3-9-11(7-19-12(9)6-8)10-4-5-22-13(10)15(16,17)18/h2-7,19H,1H3
InChIKeyBZNBPHLCJMSSPS-UHFFFAOYSA-N
MW325.31 g/mol
LogP4.70
Rot. Bonds2

About methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate

methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate (PubChem CID 135380906) has the molecular formula C15H10F3NO2S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate
PubChem CID135380906
Molecular FormulaC15H10F3NO2S
Molecular Weight325.31 g/mol
Exact Mass325.04
IUPAC Namemethyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccsc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C15H10F3NO2S/c1-21-14(20)8-2-3-9-11(7-19-12(9)6-8)10-4-5-22-13(10)15(16,17)18/h2-7,19H,1H3
InChIKeyBZNBPHLCJMSSPS-UHFFFAOYSA-N
XLogP4.70
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate (CID 135380906) is methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(-c3ccsc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate?
The InChIKey is BZNBPHLCJMSSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2S/c1-21-14(20)8-2-3-9-11(7-19-12(9)6-8)10-4-5-22-13(10)15(16,17)18/h2-7,19H,1H3.
What are the key properties of methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate?
methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate has a molecular weight of 325.31 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(trifluoromethyl)thiophen-3-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135380906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).