7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione

C13H12Br2FNO2 — CID 64994842

IUPAC7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
SMILESCCC(CBr)CN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C13H12Br2FNO2/c1-2-7(5-14)6-17-11-9(12(18)13(17)19)3-8(16)4-10(11)15/h3-4,7H,2,5-6H2,1H3
InChIKeyKVEVCLYCAMPCCY-UHFFFAOYSA-N
MW393.05 g/mol
LogP3.54
Rot. Bonds4

About 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione

7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione (PubChem CID 64994842) has the molecular formula C13H12Br2FNO2 and a molecular weight of 393.05 g/mol. Its IUPAC name is 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
PubChem CID64994842
Molecular FormulaC13H12Br2FNO2
Molecular Weight393.05 g/mol
Exact Mass390.92
IUPAC Name7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
SMILESCCC(CBr)CN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C13H12Br2FNO2/c1-2-7(5-14)6-17-11-9(12(18)13(17)19)3-8(16)4-10(11)15/h3-4,7H,2,5-6H2,1H3
InChIKeyKVEVCLYCAMPCCY-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.05
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(bromomethyl)butyl]-5-fluoroindole-2,3-dione?
The IUPAC name of 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione (CID 64994842) is 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione?
The canonical SMILES for 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione is CCC(CBr)CN1C(=O)C(=O)c2cc(F)cc(Br)c21.
What is the InChIKey of 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione?
The InChIKey is KVEVCLYCAMPCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2FNO2/c1-2-7(5-14)6-17-11-9(12(18)13(17)19)3-8(16)4-10(11)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione?
7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione has a molecular weight of 393.05 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione is sourced from PubChem (CID 64994842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).