ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate

C13H12BrNO4 — CID 2963028

IUPACethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrNO4/c1-3-19-13(18)7(2)15-10-5-4-8(14)6-9(10)11(16)12(15)17/h4-7H,3H2,1-2H3
InChIKeyZGDLSQMVIQVBNT-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.93
Rot. Bonds3

About ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate

ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate (PubChem CID 2963028) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate
PubChem CID2963028
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Nameethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrNO4/c1-3-19-13(18)7(2)15-10-5-4-8(14)6-9(10)11(16)12(15)17/h4-7H,3H2,1-2H3
InChIKeyZGDLSQMVIQVBNT-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate?
The IUPAC name of ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate (CID 2963028) is ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate is CCOC(=O)C(C)N1C(=O)C(=O)c2cc(Br)ccc21.
What is the InChIKey of ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate?
The InChIKey is ZGDLSQMVIQVBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-3-19-13(18)7(2)15-10-5-4-8(14)6-9(10)11(16)12(15)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate?
ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate has a molecular weight of 326.15 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)propanoate is sourced from PubChem (CID 2963028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).