ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate

C14H16N2O3 — CID 115138557

IUPACethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-2-19-14(18)7-13(17)16-9-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,15H,2,7,9H2,1H3,(H,16,17)
InChIKeyXHEBWBZCXQQJEN-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.74
Rot. Bonds5

About ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate

ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate (PubChem CID 115138557) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
PubChem CID115138557
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-2-19-14(18)7-13(17)16-9-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,15H,2,7,9H2,1H3,(H,16,17)
InChIKeyXHEBWBZCXQQJEN-UHFFFAOYSA-N
XLogP1.74
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
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ethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetate
CID 58406243
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
ethyl 3-[[2-(1H-indol-3-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876805
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
CID 11243527
2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
methyl 3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 2539049
N-(1H-indol-3-ylmethyl)-2-(2-methoxyphenoxy)acetamide
CID 110357480
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate (CID 115138557) is ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate is CCOC(=O)CC(=O)NCc1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate?
The InChIKey is XHEBWBZCXQQJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-19-14(18)7-13(17)16-9-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,15H,2,7,9H2,1H3,(H,16,17).
What are the key properties of ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate?
ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate has a molecular weight of 260.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate is sourced from PubChem (CID 115138557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).