ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate

C15H15F3N2O4 — CID 135086558

IUPACethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate
SMILESCCOC(=O)Nc1cc2ccc(C(F)(F)F)cc2n1C(=O)OCC
InChIInChI=1S/C15H15F3N2O4/c1-3-23-13(21)19-12-7-9-5-6-10(15(16,17)18)8-11(9)20(12)14(22)24-4-2/h5-8H,3-4H2,1-2H3,(H,19,21)
InChIKeyHSGUUDLGIBCXQZ-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.23
Rot. Bonds3

About ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate

ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate (PubChem CID 135086558) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate
PubChem CID135086558
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Nameethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate
SMILESCCOC(=O)Nc1cc2ccc(C(F)(F)F)cc2n1C(=O)OCC
InChIInChI=1S/C15H15F3N2O4/c1-3-23-13(21)19-12-7-9-5-6-10(15(16,17)18)8-11(9)20(12)14(22)24-4-2/h5-8H,3-4H2,1-2H3,(H,19,21)
InChIKeyHSGUUDLGIBCXQZ-UHFFFAOYSA-N
XLogP4.23
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(ethoxycarbonylamino)-6-fluoroindole-1-carboxylate
CID 135086423
2-Methylpropyl 2-(3-methylbutanoylamino)-6-(trifluoromethyl)indole-1-carboxylate
CID 135086734
Carbamic acid, 2-quinolinyl-, ethyl ester
CID 3829801
1-Acetyl-2-aminoindole
CID 69654044
tert-Butyl 1H-indol-2-ylcarbamate
CID 71564718
2-Butoxycarbonylaminoindole
CID 129788948
1,3-Dihydro-6-(trifluoromethyl)-2H-imidazo[4,5-b]quinolin-2-one
CID 20200495
Ethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]indole-1-carboxylate
CID 57258268
tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
CID 58694299
propyl N-[8-(trifluoromethyl)quinolin-2-yl]carbamate
CID 70353289
propyl N-quinolin-2-yl-N-(trifluoromethyl)carbamate
CID 70461876
tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
CID 70844428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate (CID 135086558) is ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate is CCOC(=O)Nc1cc2ccc(C(F)(F)F)cc2n1C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is HSGUUDLGIBCXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-3-23-13(21)19-12-7-9-5-6-10(15(16,17)18)8-11(9)20(12)14(22)24-4-2/h5-8H,3-4H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate?
ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 344.29 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylamino)-6-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 135086558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).