ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate

C12H10BrNO3 — CID 102205950

IUPACethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(=O)Nc2cccc(Br)c21
InChIInChI=1S/C12H10BrNO3/c1-2-17-10(15)6-7-11-8(13)4-3-5-9(11)14-12(7)16/h3-6H,2H2,1H3,(H,14,16)/b7-6+
InChIKeyCAEVBNXKEYQYQH-VOTSOKGWSA-N
MW296.12 g/mol
LogP2.35
Rot. Bonds2

About ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate

ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate (PubChem CID 102205950) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate
PubChem CID102205950
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Nameethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(=O)Nc2cccc(Br)c21
InChIInChI=1S/C12H10BrNO3/c1-2-17-10(15)6-7-11-8(13)4-3-5-9(11)14-12(7)16/h3-6H,2H2,1H3,(H,14,16)/b7-6+
InChIKeyCAEVBNXKEYQYQH-VOTSOKGWSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.35
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

(2Z)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetic acid
CID 82276593
(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 143515088
ethyl (2E)-2-(5-oxo-6H-thieno[2,3-b]pyrrol-4-ylidene)acetate
CID 10977069
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
(3Z)-3-ethylidene-4-methyl-1H-indol-2-one
CID 58635316
ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
CID 125464204
ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 67281447
3-[2-(5-bromo-3-pyridinyl)-2-oxoethylidene]-4-chloro-1H-indol-2-one
CID 67957993
ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
CID 101467249
1,7-dimethyl-5,11-dihydrobenzo[c][1,5]benzodiazocine-6,12-dione
CID 170859544
4-chloro-3-phenacylidene-1H-indol-2-one
CID 67957581
ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate
CID 174787391

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate (CID 102205950) is ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate is CCOC(=O)/C=C1/C(=O)Nc2cccc(Br)c21.
What is the InChIKey of ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate?
The InChIKey is CAEVBNXKEYQYQH-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-17-10(15)6-7-11-8(13)4-3-5-9(11)14-12(7)16/h3-6H,2H2,1H3,(H,14,16)/b7-6+.
What are the key properties of ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate?
ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate has a molecular weight of 296.12 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate is sourced from PubChem (CID 102205950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).