3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide

C12H10BrFN2O3 — CID 55060194

IUPAC3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide
SMILESCNC(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C12H10BrFN2O3/c1-15-10(17)2-3-16-9-5-8(14)7(13)4-6(9)11(18)12(16)19/h4-5H,2-3H2,1H3,(H,15,17)
InChIKeyUWUZQOANFWQTLZ-UHFFFAOYSA-N
MW329.13 g/mol
LogP1.25
Rot. Bonds3

About 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide

3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide (PubChem CID 55060194) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide
PubChem CID55060194
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide
SMILESCNC(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C12H10BrFN2O3/c1-15-10(17)2-3-16-9-5-8(14)7(13)4-6(9)11(18)12(16)19/h4-5H,2-3H2,1H3,(H,15,17)
InChIKeyUWUZQOANFWQTLZ-UHFFFAOYSA-N
XLogP1.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide?
The IUPAC name of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide (CID 55060194) is 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide?
The canonical SMILES for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide is CNC(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide?
The InChIKey is UWUZQOANFWQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-15-10(17)2-3-16-9-5-8(14)7(13)4-6(9)11(18)12(16)19/h4-5H,2-3H2,1H3,(H,15,17).
What are the key properties of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide?
3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide has a molecular weight of 329.13 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 55060194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).