[2-(1H-indol-3-yl)-2-oxoethyl] butanoate

C14H15NO3 — CID 4687931

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-5-14(17)18-9-13(16)11-8-15-12-7-4-3-6-10(11)12/h3-4,6-8,15H,2,5,9H2,1H3
InChIKeyNJVJKZWZRXUOCM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.69
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxoethyl] butanoate

[2-(1H-indol-3-yl)-2-oxoethyl] butanoate (PubChem CID 4687931) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
PubChem CID4687931
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-5-14(17)18-9-13(16)11-8-15-12-7-4-3-6-10(11)12/h3-4,6-8,15H,2,5,9H2,1H3
InChIKeyNJVJKZWZRXUOCM-UHFFFAOYSA-N
XLogP2.69
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2128394
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 3362624
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659172
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate
CID 7909009
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(1H-indol-3-yl)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3937877
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2487046
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 3913854
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] butanoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] butanoate (CID 4687931) is [2-(1H-indol-3-yl)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] butanoate?
The InChIKey is NJVJKZWZRXUOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-5-14(17)18-9-13(16)11-8-15-12-7-4-3-6-10(11)12/h3-4,6-8,15H,2,5,9H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] butanoate?
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate has a molecular weight of 245.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] butanoate is sourced from PubChem (CID 4687931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).