methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate

C12H12N2O4 — CID 115174118

IUPACmethyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C12H12N2O4/c1-18-12(17)6-11(16)14-9-3-2-8(13)4-7(9)5-10(14)15/h2-4H,5-6,13H2,1H3
InChIKeyQXCTXPOZCLVUHV-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.25
Rot. Bonds2

About methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate

methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate (PubChem CID 115174118) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate
PubChem CID115174118
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C12H12N2O4/c1-18-12(17)6-11(16)14-9-3-2-8(13)4-7(9)5-10(14)15/h2-4H,5-6,13H2,1H3
InChIKeyQXCTXPOZCLVUHV-UHFFFAOYSA-N
XLogP0.25
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate (CID 115174118) is methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate is COC(=O)CC(=O)N1C(=O)Cc2cc(N)ccc21.
What is the InChIKey of methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate?
The InChIKey is QXCTXPOZCLVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-12(17)6-11(16)14-9-3-2-8(13)4-7(9)5-10(14)15/h2-4H,5-6,13H2,1H3.
What are the key properties of methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate?
methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate has a molecular weight of 248.24 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-2-oxo-3H-indol-1-yl)-3-oxopropanoate is sourced from PubChem (CID 115174118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).