ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate

C13H13NO4 — CID 117369846

IUPACethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2[nH]ccc2c1OC
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)11(15)9-4-5-10-8(6-7-14-10)12(9)17-2/h4-7,14H,3H2,1-2H3
InChIKeyYCRKXDPEHKAOCZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate

ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate (PubChem CID 117369846) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate
PubChem CID117369846
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2[nH]ccc2c1OC
InChIInChI=1S/C13H13NO4/c1-3-18-13(16)11(15)9-4-5-10-8(6-7-14-10)12(9)17-2/h4-7,14H,3H2,1-2H3
InChIKeyYCRKXDPEHKAOCZ-UHFFFAOYSA-N
XLogP1.92
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetate
CID 117406959
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 4-(iodomethyl)-1H-indole-5-carboxylate
CID 89343822
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethyl 2-(4-methoxy-1-methyl-2,3-dihydroindol-5-yl)-2-oxoacetate
CID 117412342
ethyl 2-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
ethyl 2-ethoxy-3-(1H-indol-4-yl)prop-2-enoate
CID 69280562
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
4-methyl-1H-indole-5-carboxylic acid
CID 58820277
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate (CID 117369846) is ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2[nH]ccc2c1OC.
What is the InChIKey of ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate?
The InChIKey is YCRKXDPEHKAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(16)11(15)9-4-5-10-8(6-7-14-10)12(9)17-2/h4-7,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate?
ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate has a molecular weight of 247.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-1H-indol-5-yl)-2-oxoacetate is sourced from PubChem (CID 117369846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).