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

C13H12BrFN2O3 — CID 61360079

IUPAC3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H12BrFN2O3/c1-16(2)11(18)3-4-17-10-6-9(15)8(14)5-7(10)12(19)13(17)20/h5-6H,3-4H2,1-2H3
InChIKeyMWERFVVRMCIVRY-UHFFFAOYSA-N
MW343.15 g/mol
LogP1.60
Rot. Bonds3

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

3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide (PubChem CID 61360079) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide
PubChem CID61360079
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H12BrFN2O3/c1-16(2)11(18)3-4-17-10-6-9(15)8(14)5-7(10)12(19)13(17)20/h5-6H,3-4H2,1-2H3
InChIKeyMWERFVVRMCIVRY-UHFFFAOYSA-N
XLogP1.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 51.60
H-Bond Donors ≤ 50
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,N-dimethylpropanamide?
The IUPAC name of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide (CID 61360079) is 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide is CN(C)C(=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,N-dimethylpropanamide?
The InChIKey is MWERFVVRMCIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c1-16(2)11(18)3-4-17-10-6-9(15)8(14)5-7(10)12(19)13(17)20/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide?
3-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)-N,N-dimethylpropanamide has a molecular weight of 343.15 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 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,N-dimethylpropanamide is sourced from PubChem (CID 61360079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).