ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate

C20H20N2O2 — CID 23476830

IUPACethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cn(CC)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O2/c1-3-22-14-16(18-7-5-6-8-19(18)22)13-21-17-11-9-15(10-12-17)20(23)24-4-2/h5-14H,3-4H2,1-2H3/b21-13+
InChIKeyRBEUPXSWBOUMDO-FYJGNVAPSA-N
MW320.39 g/mol
LogP4.59
Rot. Bonds5

About ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate

ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate (PubChem CID 23476830) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
PubChem CID23476830
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cn(CC)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O2/c1-3-22-14-16(18-7-5-6-8-19(18)22)13-21-17-11-9-15(10-12-17)20(23)24-4-2/h5-14H,3-4H2,1-2H3/b21-13+
InChIKeyRBEUPXSWBOUMDO-FYJGNVAPSA-N
XLogP4.59
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1-ethylindol-3-yl)methylideneamino]benzoic acid
CID 23476815
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
ethyl 4-[[2-(1-ethylindol-3-yl)sulfanylacetyl]amino]benzoate
CID 3420060
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
ethyl 3-benzoyl-1-ethylindole-5-carboxylate
CID 170857423
2-[3-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]indol-1-yl]acetamide
CID 126389976
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
2-[3-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]indol-1-yl]acetamide
CID 126388972
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23803768
2-amino-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]benzamide
CID 110512121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate (CID 23476830) is ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2cn(CC)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate?
The InChIKey is RBEUPXSWBOUMDO-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-3-22-14-16(18-7-5-6-8-19(18)22)13-21-17-11-9-15(10-12-17)20(23)24-4-2/h5-14H,3-4H2,1-2H3/b21-13+.
What are the key properties of ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate?
ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate has a molecular weight of 320.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 23476830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).