methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate

C13H11NO4 — CID 102390150

IUPACmethyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate
SMILESCOC(=O)/C(C(C)=O)=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C13H11NO4/c1-7(15)10(13(17)18-2)11-8-5-3-4-6-9(8)14-12(11)16/h3-6H,1-2H3,(H,14,16)/b11-10+
InChIKeyVXHYANUQCQQTPY-ZHACJKMWSA-N
MW245.23 g/mol
LogP1.15
Rot. Bonds2

About methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate

methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate (PubChem CID 102390150) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate.

Molecular Properties

Compound Namemethyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate
PubChem CID102390150
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate
SMILESCOC(=O)/C(C(C)=O)=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C13H11NO4/c1-7(15)10(13(17)18-2)11-8-5-3-4-6-9(8)14-12(11)16/h3-6H,1-2H3,(H,14,16)/b11-10+
InChIKeyVXHYANUQCQQTPY-ZHACJKMWSA-N
XLogP1.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
CID 139078132
(3E)-3-[1-(dimethylamino)ethylidene]-1H-indol-2-one
CID 22154428
(3Z)-3-(1-phenylethylidene)-1H-indol-2-one
CID 12761441
(3E)-3-(1-chloropropylidene)-1H-indol-2-one
CID 15208855
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
5,11-dihydrobenzo[c][1,5]benzodiazocine-6,12-dione;N,N-dimethylformamide
CID 139145821
[(Z)-(2-oxo-1H-indol-3-ylidene)amino] acetate
CID 136661922
methyl 5-oxo-2-sulfanylidene-1,4-dihydro-1,3,4-benzotriazepine-3-carboxylate
CID 10377464
1H-indole-2,3-dione;methylsulfinylmethane
CID 89487830
3-(1-methoxyethylidene)-2-oxo-1H-indole-6-carboxamide
CID 68531241
(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
CID 6069069

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate?
The IUPAC name of methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate (CID 102390150) is methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate.
What is the SMILES notation for methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate?
The canonical SMILES for methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate is COC(=O)/C(C(C)=O)=C1/C(=O)Nc2ccccc21.
What is the InChIKey of methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate?
The InChIKey is VXHYANUQCQQTPY-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7(15)10(13(17)18-2)11-8-5-3-4-6-9(8)14-12(11)16/h3-6H,1-2H3,(H,14,16)/b11-10+.
What are the key properties of methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate?
methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate has a molecular weight of 245.23 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate is sourced from PubChem (CID 102390150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).