ethyl 4-(1H-indol-3-yl)-4-oxobutanoate

C14H15NO3 — CID 22400544

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

About ethyl 4-(1H-indol-3-yl)-4-oxobutanoate

ethyl 4-(1H-indol-3-yl)-4-oxobutanoate (PubChem CID 22400544) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 4-(1H-indol-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1H-indol-3-yl)-4-oxobutanoate
PubChem CID22400544
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 4-(1H-indol-3-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)8-7-13(16)11-9-15-12-6-4-3-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3
InChIKeyNBCHRYLOXWMPGS-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] butanoate
CID 4687931
4-(1H-indol-3-yl)-N,N-dimethyl-4-oxobutanamide
CID 4999074
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089
ethyl 2-[[2-(1H-indol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]acetate
CID 56526195
3-(diethylamino)-1-(1H-indol-3-yl)propan-1-one
CID 53414703
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
methyl 3-[[4-(1H-indol-3-yl)-4-oxobutyl]-methylamino]-3-oxopropanoate
CID 13351531

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-indol-3-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(1H-indol-3-yl)-4-oxobutanoate (CID 22400544) is ethyl 4-(1H-indol-3-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(1H-indol-3-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(1H-indol-3-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 4-(1H-indol-3-yl)-4-oxobutanoate?
The InChIKey is NBCHRYLOXWMPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-14(17)8-7-13(16)11-9-15-12-6-4-3-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(1H-indol-3-yl)-4-oxobutanoate?
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate 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 ethyl 4-(1H-indol-3-yl)-4-oxobutanoate is sourced from PubChem (CID 22400544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).