ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate

C13H14N2O3 — CID 67232223

IUPACethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)11(12(14)16)9-7-15-10-6-4-3-5-8(9)10/h3-7,11,15H,2H2,1H3,(H2,14,16)
InChIKeyPEZQRTVIJGASEJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.30
Rot. Bonds4

About ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate

ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate (PubChem CID 67232223) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
PubChem CID67232223
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)11(12(14)16)9-7-15-10-6-4-3-5-8(9)10/h3-7,11,15H,2H2,1H3,(H2,14,16)
InChIKeyPEZQRTVIJGASEJ-UHFFFAOYSA-N
XLogP1.30
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.30
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 (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate (CID 67232223) is ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate is CCOC(=O)C(C(N)=O)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate?
The InChIKey is PEZQRTVIJGASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-18-13(17)11(12(14)16)9-7-15-10-6-4-3-5-8(9)10/h3-7,11,15H,2H2,1H3,(H2,14,16).
What are the key properties of ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate?
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate has a molecular weight of 246.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 67232223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).