2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one

C14H13BrFN2O2+ — CID 88744014

IUPAC2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one
SMILESNc1cc(C2C(=O)C3=C(CCCC3)[N+]2=O)c(F)cc1Br
InChIInChI=1S/C14H13BrFN2O2/c15-9-6-10(16)8(5-11(9)17)13-14(19)7-3-1-2-4-12(7)18(13)20/h5-6,13H,1-4,17H2/q+1
InChIKeyHVDHBVHLZDUMDH-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.40
Rot. Bonds1

About 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one

2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one (PubChem CID 88744014) has the molecular formula C14H13BrFN2O2+ and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one.

Molecular Properties

Compound Name2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one
PubChem CID88744014
Molecular FormulaC14H13BrFN2O2+
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one
SMILESNc1cc(C2C(=O)C3=C(CCCC3)[N+]2=O)c(F)cc1Br
InChIInChI=1S/C14H13BrFN2O2/c15-9-6-10(16)8(5-11(9)17)13-14(19)7-3-1-2-4-12(7)18(13)20/h5-6,13H,1-4,17H2/q+1
InChIKeyHVDHBVHLZDUMDH-UHFFFAOYSA-N
XLogP3.40
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one?
The IUPAC name of 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one (CID 88744014) is 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one.
What is the SMILES notation for 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one?
The canonical SMILES for 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one is Nc1cc(C2C(=O)C3=C(CCCC3)[N+]2=O)c(F)cc1Br.
What is the InChIKey of 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one?
The InChIKey is HVDHBVHLZDUMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN2O2/c15-9-6-10(16)8(5-11(9)17)13-14(19)7-3-1-2-4-12(7)18(13)20/h5-6,13H,1-4,17H2/q+1.
What are the key properties of 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one?
2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one has a molecular weight of 340.17 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-bromo-2-fluorophenyl)-1-oxo-4,5,6,7-tetrahydro-2H-indol-1-ium-3-one is sourced from PubChem (CID 88744014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).