ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C15H14F3N3O5 — CID 600253

IUPACethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NC(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O5/c1-2-26-13(22)12(20-14(23)15(16,17)18)5-8-7-19-11-6-9(21(24)25)3-4-10(8)11/h3-4,6-7,12,19H,2,5H2,1H3,(H,20,23)
InChIKeyCWMGFGMLKLRZEB-UHFFFAOYSA-N
MW373.29 g/mol
LogP2.23
Rot. Bonds6

About ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 600253) has the molecular formula C15H14F3N3O5 and a molecular weight of 373.29 g/mol. Its IUPAC name is ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID600253
Molecular FormulaC15H14F3N3O5
Molecular Weight373.29 g/mol
Exact Mass373.09
IUPAC Nameethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NC(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O5/c1-2-26-13(22)12(20-14(23)15(16,17)18)5-8-7-19-11-6-9(21(24)25)3-4-10(8)11/h3-4,6-7,12,19H,2,5H2,1H3,(H,20,23)
InChIKeyCWMGFGMLKLRZEB-UHFFFAOYSA-N
XLogP2.23
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
CID 157342514
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
methyl (6-nitro-1H-indol-3-yl) carbonate
CID 57207350
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126007709
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 166517326
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 2876044
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 600253) is ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is CWMGFGMLKLRZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5/c1-2-26-13(22)12(20-14(23)15(16,17)18)5-8-7-19-11-6-9(21(24)25)3-4-10(8)11/h3-4,6-7,12,19H,2,5H2,1H3,(H,20,23).
What are the key properties of ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 373.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 600253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).