ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate

C13H11F3N2O3 — CID 119084453

IUPACethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1NC(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-21-11(19)10-7-8-5-3-4-6-9(8)18(10)17-12(20)13(14,15)16/h3-7H,2H2,1H3,(H,17,20)
InChIKeyXQJVDAQWWHMVAH-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.45
Rot. Bonds3

About ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate

ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate (PubChem CID 119084453) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
PubChem CID119084453
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1NC(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-21-11(19)10-7-8-5-3-4-6-9(8)18(10)17-12(20)13(14,15)16/h3-7H,2H2,1H3,(H,17,20)
InChIKeyXQJVDAQWWHMVAH-UHFFFAOYSA-N
XLogP2.45
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-(2,4-difluorophenyl)indole-2-carboxylate
CID 19820205
(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate
CID 87263014
ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indole-2-carboxylate
CID 71206188
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
CID 57089788
2-(1-ethoxyethenyl)-1-methylindole
CID 143529432

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate (CID 119084453) is ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate?
The InChIKey is XQJVDAQWWHMVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-11(19)10-7-8-5-3-4-6-9(8)18(10)17-12(20)13(14,15)16/h3-7H,2H2,1H3,(H,17,20).
What are the key properties of ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate?
ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate is sourced from PubChem (CID 119084453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).