methyl 2-(5H-indol-3-yl)-2-oxoacetate

C11H9NO3 — CID 151834554

IUPACmethyl 2-(5H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CN=C2C=CCC=C12
InChIInChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h3-6H,2H2,1H3
InChIKeySFJNZRDHRHFPDY-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.95
Rot. Bonds2

About methyl 2-(5H-indol-3-yl)-2-oxoacetate

methyl 2-(5H-indol-3-yl)-2-oxoacetate (PubChem CID 151834554) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 2-(5H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(5H-indol-3-yl)-2-oxoacetate
PubChem CID151834554
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 2-(5H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CN=C2C=CCC=C12
InChIInChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h3-6H,2H2,1H3
InChIKeySFJNZRDHRHFPDY-UHFFFAOYSA-N
XLogP0.95
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3aR)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate
CID 126421872
methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate
CID 126421873
Methyl 6-oxoisoindole-1-carboxylate
CID 141169055

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5H-indol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(5H-indol-3-yl)-2-oxoacetate (CID 151834554) is methyl 2-(5H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(5H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(5H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)C1=CN=C2C=CCC=C12.
What is the InChIKey of methyl 2-(5H-indol-3-yl)-2-oxoacetate?
The InChIKey is SFJNZRDHRHFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h3-6H,2H2,1H3.
What are the key properties of methyl 2-(5H-indol-3-yl)-2-oxoacetate?
methyl 2-(5H-indol-3-yl)-2-oxoacetate has a molecular weight of 203.20 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 151834554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).