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

C13H13NO3 — CID 747438

IUPACethyl 3-(1H-indol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)7-12(15)10-8-14-11-6-4-3-5-9(10)11/h3-6,8,14H,2,7H2,1H3
InChIKeyOWQVISRKOOQTHQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.30
Rot. Bonds4

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

ethyl 3-(1H-indol-3-yl)-3-oxopropanoate (PubChem CID 747438) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-(1H-indol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1H-indol-3-yl)-3-oxopropanoate
PubChem CID747438
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 3-(1H-indol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)7-12(15)10-8-14-11-6-4-3-5-9(10)11/h3-6,8,14H,2,7H2,1H3
InChIKeyOWQVISRKOOQTHQ-UHFFFAOYSA-N
XLogP2.30
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-indol-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1H-indol-3-yl)-3-oxopropanoate (CID 747438) is ethyl 3-(1H-indol-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1H-indol-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1H-indol-3-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3-(1H-indol-3-yl)-3-oxopropanoate?
The InChIKey is OWQVISRKOOQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(16)7-12(15)10-8-14-11-6-4-3-5-9(10)11/h3-6,8,14H,2,7H2,1H3.
What are the key properties of ethyl 3-(1H-indol-3-yl)-3-oxopropanoate?
ethyl 3-(1H-indol-3-yl)-3-oxopropanoate has a molecular weight of 231.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-indol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 747438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).