ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate

C12H11NO3 — CID 10998461

IUPACethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C12H11NO3/c1-2-16-11(14)7-9-8-5-3-4-6-10(8)13-12(9)15/h3-7H,2H2,1H3,(H,13,15)/b9-7+
InChIKeyDBCJWPPQXWNERC-VQHVLOKHSA-N
MW217.22 g/mol
LogP1.59
Rot. Bonds2

About ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate

ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate (PubChem CID 10998461) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
PubChem CID10998461
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C12H11NO3/c1-2-16-11(14)7-9-8-5-3-4-6-10(8)13-12(9)15/h3-7H,2H2,1H3,(H,13,15)/b9-7+
InChIKeyDBCJWPPQXWNERC-VQHVLOKHSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Oxindole
CID 321710
3-Methyloxindole
CID 150923
3-Benzylideneindolin-2-one
CID 1551501
(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
CID 5319526
4-Ethoxycarbonyl-2-quinolone
CID 160782
Methyl 3-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxylate
CID 751540
3-(2-Oxo-propylidene)-1,3-dihydro-indol-2-one
CID 725903
3-Ethylideneindolin-2-one
CID 12331358
4-Quinolinecarboxylic acid, 1,2-dihydro-2-oxo-, methyl ester
CID 181636
3-(propan-2-yl)-2,3-dihydro-1H-indol-2-one
CID 4461489
(Z)-ethyl 2-(1-benzyl-2-oxoindolin-3-ylidene)-2-cyanoacetate
CID 680345
Propyl 2-hydroxyquinoline-4-carboxylate
CID 649303

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate (CID 10998461) is ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate is CCOC(=O)/C=C1/C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate?
The InChIKey is DBCJWPPQXWNERC-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-11(14)7-9-8-5-3-4-6-10(8)13-12(9)15/h3-7H,2H2,1H3,(H,13,15)/b9-7+.
What are the key properties of ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate?
ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate has a molecular weight of 217.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-oxo-1H-indol-3-ylidene)acetate is sourced from PubChem (CID 10998461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).