ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate

C12H9BrF3NO3 — CID 75365472

IUPACethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC(F)(F)F)cc2c1Br
InChIInChI=1S/C12H9BrF3NO3/c1-2-19-11(18)10-9(13)7-5-6(20-12(14,15)16)3-4-8(7)17-10/h3-5,17H,2H2,1H3
InChIKeyAPESJMAQOSVTBB-UHFFFAOYSA-N
MW352.11 g/mol
LogP4.01
Rot. Bonds3

About ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate

ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate (PubChem CID 75365472) has the molecular formula C12H9BrF3NO3 and a molecular weight of 352.11 g/mol. Its IUPAC name is ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate
PubChem CID75365472
Molecular FormulaC12H9BrF3NO3
Molecular Weight352.11 g/mol
Exact Mass350.97
IUPAC Nameethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC(F)(F)F)cc2c1Br
InChIInChI=1S/C12H9BrF3NO3/c1-2-19-11(18)10-9(13)7-5-6(20-12(14,15)16)3-4-8(7)17-10/h3-5,17H,2H2,1H3
InChIKeyAPESJMAQOSVTBB-UHFFFAOYSA-N
XLogP4.01
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate (CID 75365472) is ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC(F)(F)F)cc2c1Br.
What is the InChIKey of ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
The InChIKey is APESJMAQOSVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO3/c1-2-19-11(18)10-9(13)7-5-6(20-12(14,15)16)3-4-8(7)17-10/h3-5,17H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate has a molecular weight of 352.11 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(trifluoromethoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 75365472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).