ethyl 2-(3-butanoylindol-1-yl)acetate

C16H19NO3 — CID 4517747

IUPACethyl 2-(3-butanoylindol-1-yl)acetate
SMILESCCCC(=O)c1cn(CC(=O)OCC)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-3-7-15(18)13-10-17(11-16(19)20-4-2)14-9-6-5-8-12(13)14/h5-6,8-10H,3-4,7,11H2,1-2H3
InChIKeyCLHSKXXQANCAED-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-(3-butanoylindol-1-yl)acetate

ethyl 2-(3-butanoylindol-1-yl)acetate (PubChem CID 4517747) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-(3-butanoylindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-butanoylindol-1-yl)acetate
PubChem CID4517747
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-(3-butanoylindol-1-yl)acetate
SMILESCCCC(=O)c1cn(CC(=O)OCC)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-3-7-15(18)13-10-17(11-16(19)20-4-2)14-9-6-5-8-12(13)14/h5-6,8-10H,3-4,7,11H2,1-2H3
InChIKeyCLHSKXXQANCAED-UHFFFAOYSA-N
XLogP3.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
1-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one
CID 124549553
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
2-(3-butanoylindol-1-yl)-N-(2-phenylethyl)acetamide
CID 4655442
ethyl 2-(4-selanylidenequinolin-1-yl)acetate
CID 11109160
ethyl 2-(3-benzylsulfanylindol-1-yl)acetate
CID 43949304
ethyl 4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoate
CID 72948236
ethyl 2-[3-[(cyclopropylamino)methyl]indol-1-yl]acetate
CID 58005918
ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate
CID 43949315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-butanoylindol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-butanoylindol-1-yl)acetate (CID 4517747) is ethyl 2-(3-butanoylindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-butanoylindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-butanoylindol-1-yl)acetate is CCCC(=O)c1cn(CC(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 2-(3-butanoylindol-1-yl)acetate?
The InChIKey is CLHSKXXQANCAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-7-15(18)13-10-17(11-16(19)20-4-2)14-9-6-5-8-12(13)14/h5-6,8-10H,3-4,7,11H2,1-2H3.
What are the key properties of ethyl 2-(3-butanoylindol-1-yl)acetate?
ethyl 2-(3-butanoylindol-1-yl)acetate has a molecular weight of 273.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-butanoylindol-1-yl)acetate is sourced from PubChem (CID 4517747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).