ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate

C12H9Br2NO4 — CID 4730341

IUPACethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C12H9Br2NO4/c1-2-19-9(16)5-15-10-7(11(17)12(15)18)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3
InChIKeyIOKFKWRJNQQGTC-UHFFFAOYSA-N
MW391.02 g/mol
LogP2.30
Rot. Bonds3

About ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate

ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate (PubChem CID 4730341) has the molecular formula C12H9Br2NO4 and a molecular weight of 391.02 g/mol. Its IUPAC name is ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
PubChem CID4730341
Molecular FormulaC12H9Br2NO4
Molecular Weight391.02 g/mol
Exact Mass388.89
IUPAC Nameethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C12H9Br2NO4/c1-2-19-9(16)5-15-10-7(11(17)12(15)18)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3
InChIKeyIOKFKWRJNQQGTC-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730340
ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
CID 63896840
ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
CID 19772334
5,7-dibromo-1-octylindole-2,3-dione
CID 4730303
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
CID 62023105
methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
CID 61355610
ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80746979
methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
CID 23631273
2-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-N-ethyl-N-methylacetamide
CID 61355939
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate
CID 18650789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate (CID 4730341) is ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate is CCOC(=O)CN1C(=O)C(=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
The InChIKey is IOKFKWRJNQQGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO4/c1-2-19-9(16)5-15-10-7(11(17)12(15)18)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate has a molecular weight of 391.02 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 4730341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).