ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate

C15H17NO3 — CID 115072524

IUPACethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(C)cccc2n1CC
InChIInChI=1S/C15H17NO3/c1-4-16-12-8-6-7-10(3)11(12)9-13(16)14(17)15(18)19-5-2/h6-9H,4-5H2,1-3H3
InChIKeyCWKNBQZSFHEOMY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.72
Rot. Bonds4

About ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate

ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate (PubChem CID 115072524) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate
PubChem CID115072524
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(C)cccc2n1CC
InChIInChI=1S/C15H17NO3/c1-4-16-12-8-6-7-10(3)11(12)9-13(16)14(17)15(18)19-5-2/h6-9H,4-5H2,1-3H3
InChIKeyCWKNBQZSFHEOMY-UHFFFAOYSA-N
XLogP2.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate (CID 115072524) is ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc2c(C)cccc2n1CC.
What is the InChIKey of ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate?
The InChIKey is CWKNBQZSFHEOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-16-12-8-6-7-10(3)11(12)9-13(16)14(17)15(18)19-5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate?
ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate has a molecular weight of 259.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-4-methylindol-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).