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

C16H21NO4 — CID 82771296

IUPACethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1ccc2cc(OCC)ccc21
InChIInChI=1S/C16H21NO4/c1-3-20-14-5-6-15-12(9-14)7-8-17(15)11-13(18)10-16(19)21-4-2/h5-9,13,18H,3-4,10-11H2,1-2H3
InChIKeyLXLXOGPOVLNJRB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.35
Rot. Bonds7

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

ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate (PubChem CID 82771296) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
PubChem CID82771296
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1ccc2cc(OCC)ccc21
InChIInChI=1S/C16H21NO4/c1-3-20-14-5-6-15-12(9-14)7-8-17(15)11-13(18)10-16(19)21-4-2/h5-9,13,18H,3-4,10-11H2,1-2H3
InChIKeyLXLXOGPOVLNJRB-UHFFFAOYSA-N
XLogP2.35
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
CID 113398041
ethyl 3-hydroxy-4-(6-methylindol-1-yl)butanoate
CID 82777232
4-(5-ethoxyindol-1-yl)butan-2-ol
CID 116624097
1-(5-ethoxyindol-1-yl)-3-methylpentan-2-one
CID 80643029
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
CID 80643451
ethyl 3-hydroxy-4-(1-oxoisoquinolin-2-yl)butanoate
CID 82777279
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
5-ethoxy-1-(3-methylbutyl)indole
CID 110830943
2-(5-ethoxyindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 80649251
ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate
CID 82777530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate (CID 82771296) is ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate is CCOC(=O)CC(O)Cn1ccc2cc(OCC)ccc21.
What is the InChIKey of ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate?
The InChIKey is LXLXOGPOVLNJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-20-14-5-6-15-12(9-14)7-8-17(15)11-13(18)10-16(19)21-4-2/h5-9,13,18H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate?
ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate has a molecular weight of 291.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate is sourced from PubChem (CID 82771296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).