ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate

C14H12BrNO5 — CID 63896840

IUPACethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C14H12BrNO5/c1-2-21-11(18)6-8(17)7-16-12-9(13(19)14(16)20)4-3-5-10(12)15/h3-5H,2,6-7H2,1H3
InChIKeyODWQJXGQBXLGJW-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.50
Rot. Bonds5

About ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate

ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate (PubChem CID 63896840) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
PubChem CID63896840
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Nameethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C14H12BrNO5/c1-2-21-11(18)6-8(17)7-16-12-9(13(19)14(16)20)4-3-5-10(12)15/h3-5H,2,6-7H2,1H3
InChIKeyODWQJXGQBXLGJW-UHFFFAOYSA-N
XLogP1.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
CID 61355610
ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730341
2-(7-bromo-2,3-dioxoindol-1-yl)-N-ethyl-N-methylacetamide
CID 61356667
7-bromo-1-(2-methylidenebutyl)indole-2,3-dione
CID 66046443
7-bromo-1-pentylindole-2,3-dione
CID 61356330
7-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 60711537
2-(7-bromo-2,3-dioxoindol-1-yl)-N-(cyclopropylmethyl)acetamide
CID 61356503
7-methyl-1-(2-oxobutyl)indole-2,3-dione
CID 62039974
7-bromo-1-(2-hydroxyethyl)indole-2,3-dione
CID 61357109
ethyl 5-(2,3-dioxoindol-1-yl)-4-oxopentanoate
CID 103484663
7-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-2,3-dione
CID 17447980
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate (CID 63896840) is ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1C(=O)C(=O)c2cccc(Br)c21.
What is the InChIKey of ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate?
The InChIKey is ODWQJXGQBXLGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-2-21-11(18)6-8(17)7-16-12-9(13(19)14(16)20)4-3-5-10(12)15/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate?
ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate has a molecular weight of 354.16 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63896840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).