ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate

C16H19NO4 — CID 80649255

IUPACethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ccc2cc(OCC)ccc21
InChIInChI=1S/C16H19NO4/c1-3-20-14-5-6-15-12(9-14)7-8-17(15)11-13(18)10-16(19)21-4-2/h5-9H,3-4,10-11H2,1-2H3
InChIKeyHBTJDUYAAUBLLN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.56
Rot. Bonds7

About ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate

ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate (PubChem CID 80649255) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
PubChem CID80649255
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ccc2cc(OCC)ccc21
InChIInChI=1S/C16H19NO4/c1-3-20-14-5-6-15-12(9-14)7-8-17(15)11-13(18)10-16(19)21-4-2/h5-9H,3-4,10-11H2,1-2H3
InChIKeyHBTJDUYAAUBLLN-UHFFFAOYSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
CID 82771296
1-(5-ethoxyindol-1-yl)-3-methylpentan-2-one
CID 80643029
2-(5-ethoxyindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 80649251
N-(cyclopropylmethyl)-2-(5-ethoxyindol-1-yl)acetamide
CID 116624063
N-cyclopropyl-2-(5-ethoxyindol-1-yl)-N-ethylacetamide
CID 116623952
1-cyclohexyl-2-(5-ethoxyindol-1-yl)ethanone
CID 104751578
N-(4-butylphenyl)-2-(5-ethoxyindol-1-yl)acetamide
CID 110830896
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
CID 113398041
(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
CID 80643451
4-(5-ethoxyindol-1-yl)butan-2-ol
CID 116624097

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate (CID 80649255) is ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1ccc2cc(OCC)ccc21.
What is the InChIKey of ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate?
The InChIKey is HBTJDUYAAUBLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-20-14-5-6-15-12(9-14)7-8-17(15)11-13(18)10-16(19)21-4-2/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate?
ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate has a molecular weight of 289.33 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate is sourced from PubChem (CID 80649255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).