5-bromo-6-fluoro-1-hexylindole-2,3-dione

C14H15BrFNO2 — CID 61357354

IUPAC5-bromo-6-fluoro-1-hexylindole-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C14H15BrFNO2/c1-2-3-4-5-6-17-12-8-11(16)10(15)7-9(12)13(18)14(17)19/h7-8H,2-6H2,1H3
InChIKeyBMSONZAAYJKZPT-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.70
Rot. Bonds5

About 5-bromo-6-fluoro-1-hexylindole-2,3-dione

5-bromo-6-fluoro-1-hexylindole-2,3-dione (PubChem CID 61357354) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-hexylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-hexylindole-2,3-dione
PubChem CID61357354
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name5-bromo-6-fluoro-1-hexylindole-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C14H15BrFNO2/c1-2-3-4-5-6-17-12-8-11(16)10(15)7-9(12)13(18)14(17)19/h7-8H,2-6H2,1H3
InChIKeyBMSONZAAYJKZPT-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-hexylindole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-hexylindole-2,3-dione (CID 61357354) is 5-bromo-6-fluoro-1-hexylindole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-hexylindole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-hexylindole-2,3-dione is CCCCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-hexylindole-2,3-dione?
The InChIKey is BMSONZAAYJKZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-2-3-4-5-6-17-12-8-11(16)10(15)7-9(12)13(18)14(17)19/h7-8H,2-6H2,1H3.
What are the key properties of 5-bromo-6-fluoro-1-hexylindole-2,3-dione?
5-bromo-6-fluoro-1-hexylindole-2,3-dione has a molecular weight of 328.18 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-hexylindole-2,3-dione is sourced from PubChem (CID 61357354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).