methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate

C13H11BrFNO4 — CID 61358323

IUPACmethyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H11BrFNO4/c1-20-11(17)3-2-4-16-10-6-9(15)8(14)5-7(10)12(18)13(16)19/h5-6H,2-4H2,1H3
InChIKeyADPKKYGKZCMCBD-UHFFFAOYSA-N
MW344.14 g/mol
LogP2.07
Rot. Bonds4

About methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate

methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate (PubChem CID 61358323) has the molecular formula C13H11BrFNO4 and a molecular weight of 344.14 g/mol. Its IUPAC name is methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate
PubChem CID61358323
Molecular FormulaC13H11BrFNO4
Molecular Weight344.14 g/mol
Exact Mass342.99
IUPAC Namemethyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H11BrFNO4/c1-20-11(17)3-2-4-16-10-6-9(15)8(14)5-7(10)12(18)13(16)19/h5-6H,2-4H2,1H3
InChIKeyADPKKYGKZCMCBD-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-1-hexylindole-2,3-dione
CID 61357354
5-bromo-6-fluoro-1-[3-(2-methoxyethoxy)propyl]indole-2,3-dione
CID 103410239
3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide
CID 61360079
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
CID 55138801
5-bromo-6-fluoro-1-(3-methylsulfanylpropyl)indole-2,3-dione
CID 113473738
5-bromo-1-(2-chloroethyl)-6-fluoroindole-2,3-dione
CID 61358912
5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
CID 79360398
5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione
CID 106453668
5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61359301
5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
CID 61490653
5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione
CID 80759196
5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione
CID 64995372

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate?
The IUPAC name of methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate (CID 61358323) is methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate?
The canonical SMILES for methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate is COC(=O)CCCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate?
The InChIKey is ADPKKYGKZCMCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO4/c1-20-11(17)3-2-4-16-10-6-9(15)8(14)5-7(10)12(18)13(16)19/h5-6H,2-4H2,1H3.
What are the key properties of methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate?
methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate has a molecular weight of 344.14 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate is sourced from PubChem (CID 61358323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).