7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione

C14H15BrFNO3 — CID 61483091

IUPAC7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
SMILESCCCCOCCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C14H15BrFNO3/c1-2-3-5-20-6-4-17-12-10(13(18)14(17)19)7-9(16)8-11(12)15/h7-8H,2-6H2,1H3
InChIKeyYIFZSSAAXUGIHV-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.93
Rot. Bonds6

About 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione

7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione (PubChem CID 61483091) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
PubChem CID61483091
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
SMILESCCCCOCCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C14H15BrFNO3/c1-2-3-5-20-6-4-17-12-10(13(18)14(17)19)7-9(16)8-11(12)15/h7-8H,2-6H2,1H3
InChIKeyYIFZSSAAXUGIHV-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione?
The IUPAC name of 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione (CID 61483091) is 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione?
The canonical SMILES for 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione is CCCCOCCN1C(=O)C(=O)c2cc(F)cc(Br)c21.
What is the InChIKey of 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione?
The InChIKey is YIFZSSAAXUGIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-2-3-5-20-6-4-17-12-10(13(18)14(17)19)7-9(16)8-11(12)15/h7-8H,2-6H2,1H3.
What are the key properties of 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione?
7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione has a molecular weight of 344.18 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione is sourced from PubChem (CID 61483091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).