4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide

C13H12ClFN2O3 — CID 79335938

IUPAC4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H12ClFN2O3/c1-16-11(18)3-2-4-17-10-6-9(15)8(14)5-7(10)12(19)13(17)20/h5-6H,2-4H2,1H3,(H,16,18)
InChIKeyHTOPNNZIECKULB-UHFFFAOYSA-N
MW298.70 g/mol
LogP1.53
Rot. Bonds4

About 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide

4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide (PubChem CID 79335938) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide.

Molecular Properties

Compound Name4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide
PubChem CID79335938
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H12ClFN2O3/c1-16-11(18)3-2-4-17-10-6-9(15)8(14)5-7(10)12(19)13(17)20/h5-6H,2-4H2,1H3,(H,16,18)
InChIKeyHTOPNNZIECKULB-UHFFFAOYSA-N
XLogP1.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.53
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 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide?
The IUPAC name of 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide (CID 79335938) is 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide.
What is the SMILES notation for 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide?
The canonical SMILES for 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide is CNC(=O)CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21.
What is the InChIKey of 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide?
The InChIKey is HTOPNNZIECKULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c1-16-11(18)3-2-4-17-10-6-9(15)8(14)5-7(10)12(19)13(17)20/h5-6H,2-4H2,1H3,(H,16,18).
What are the key properties of 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide?
4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide has a molecular weight of 298.70 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-N-methylbutanamide is sourced from PubChem (CID 79335938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).