ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate

C20H18N4O7 — CID 135087037

IUPACethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)/C(CCc1c[nH]c2ccccc12)=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O7/c1-2-30-20(25)17(9-7-13-12-21-16-6-4-3-5-15(13)16)22-31-19-10-8-14(23(26)27)11-18(19)24(28)29/h3-6,8,10-12,21H,2,7,9H2,1H3/b22-17-
InChIKeyWCHXMBWGMINKDH-XLNRJJMWSA-N
MW426.39 g/mol
LogP3.91
Rot. Bonds9

About ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate

ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate (PubChem CID 135087037) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
PubChem CID135087037
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Nameethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)/C(CCc1c[nH]c2ccccc12)=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O7/c1-2-30-20(25)17(9-7-13-12-21-16-6-4-3-5-15(13)16)22-31-19-10-8-14(23(26)27)11-18(19)24(28)29/h3-6,8,10-12,21H,2,7,9H2,1H3/b22-17-
InChIKeyWCHXMBWGMINKDH-XLNRJJMWSA-N
XLogP3.91
TPSA149.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
CID 15473987
(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 4813393
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384
[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 1497608
N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 17403987
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 102068531
3-(1H-indol-3-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26868373
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4844045
ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate
CID 70678072

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate (CID 135087037) is ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate is CCOC(=O)/C(CCc1c[nH]c2ccccc12)=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate?
The InChIKey is WCHXMBWGMINKDH-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-2-30-20(25)17(9-7-13-12-21-16-6-4-3-5-15(13)16)22-31-19-10-8-14(23(26)27)11-18(19)24(28)29/h3-6,8,10-12,21H,2,7,9H2,1H3/b22-17-.
What are the key properties of ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate?
ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate has a molecular weight of 426.39 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 135087037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).