methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate

C13H13NO4 — CID 11831748

IUPACmethyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate
SMILESCCOn1cc(C(=O)C(=O)OC)c2ccccc21
InChIInChI=1S/C13H13NO4/c1-3-18-14-8-10(12(15)13(16)17-2)9-6-4-5-7-11(9)14/h4-8H,3H2,1-2H3
InChIKeyHZORZKIIRHJSNE-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.45
Rot. Bonds4

About methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate

methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate (PubChem CID 11831748) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate
PubChem CID11831748
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate
SMILESCCOn1cc(C(=O)C(=O)OC)c2ccccc21
InChIInChI=1S/C13H13NO4/c1-3-18-14-8-10(12(15)13(16)17-2)9-6-4-5-7-11(9)14/h4-8H,3H2,1-2H3
InChIKeyHZORZKIIRHJSNE-UHFFFAOYSA-N
XLogP1.45
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-methoxyindol-3-yl)-2-oxoacetate
CID 11128197
(1-ethoxyindol-3-yl)methanol
CID 10219760
methyl 2-oxo-2-[1-(3-propoxypropyl)indol-3-yl]acetate
CID 143393503
methyl 2-oxo-2-(1-thiophen-2-ylindol-3-yl)acetate
CID 22591996
methyl 2-[1-(1-benzothiophen-3-yl)indol-3-yl]-2-oxoacetate
CID 22591974
methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
CID 58719772
methyl 2-[3-[2-(diethylamino)-2-oxoacetyl]indol-1-yl]acetate
CID 21380679
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
1-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 91240711
methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
CID 112616492
1-(1-ethylsulfonylindol-3-yl)ethanone
CID 118447167
2-bromoethoxy-tert-butyl-dimethylsilane;methyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 159279518

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate (CID 11831748) is methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate is CCOn1cc(C(=O)C(=O)OC)c2ccccc21.
What is the InChIKey of methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate?
The InChIKey is HZORZKIIRHJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-14-8-10(12(15)13(16)17-2)9-6-4-5-7-11(9)14/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate?
methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate has a molecular weight of 247.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethoxyindol-3-yl)-2-oxoacetate is sourced from PubChem (CID 11831748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).