ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate

C20H17F3N4O4 — CID 126109455

IUPACethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C20H17F3N4O4/c1-2-31-19(28)12-26-11-13(15-5-3-4-6-17(15)26)10-24-25-16-8-7-14(20(21,22)23)9-18(16)27(29)30/h3-11,25H,2,12H2,1H3/b24-10-
InChIKeyARDXFKRPQGMKKX-VROXFSQNSA-N
MW434.37 g/mol
LogP4.58
Rot. Bonds7

About ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate

ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate (PubChem CID 126109455) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate
PubChem CID126109455
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Nameethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C20H17F3N4O4/c1-2-31-19(28)12-26-11-13(15-5-3-4-6-17(15)26)10-24-25-16-8-7-14(20(21,22)23)9-18(16)27(29)30/h3-11,25H,2,12H2,1H3/b24-10-
InChIKeyARDXFKRPQGMKKX-VROXFSQNSA-N
XLogP4.58
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395958
5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 17311301
ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126078666
N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074171
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015
ethyl 2-[3-[(Z)-[[2-(4-ethylphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126368555
2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 50853703
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126112428
ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126353149

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate (CID 126109455) is ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate?
The InChIKey is ARDXFKRPQGMKKX-VROXFSQNSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-2-31-19(28)12-26-11-13(15-5-3-4-6-17(15)26)10-24-25-16-8-7-14(20(21,22)23)9-18(16)27(29)30/h3-11,25H,2,12H2,1H3/b24-10-.
What are the key properties of ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate?
ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate has a molecular weight of 434.37 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126109455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).