4-bromo-6-fluoro-1H-indole-2-carboxylic acid

C9H5BrFNO2 — CID 83901550

IUPAC4-bromo-6-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(F)cc2[nH]1
InChIInChI=1S/C9H5BrFNO2/c10-6-1-4(11)2-7-5(6)3-8(12-7)9(13)14/h1-3,12H,(H,13,14)
InChIKeyQLXJQHDHMHTMAL-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.77
Rot. Bonds1

About 4-bromo-6-fluoro-1H-indole-2-carboxylic acid

4-bromo-6-fluoro-1H-indole-2-carboxylic acid (PubChem CID 83901550) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 4-bromo-6-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-fluoro-1H-indole-2-carboxylic acid
PubChem CID83901550
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name4-bromo-6-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(F)cc2[nH]1
InChIInChI=1S/C9H5BrFNO2/c10-6-1-4(11)2-7-5(6)3-8(12-7)9(13)14/h1-3,12H,(H,13,14)
InChIKeyQLXJQHDHMHTMAL-UHFFFAOYSA-N
XLogP2.77
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-fluoro-1H-indole-2-carboxylic acid (CID 83901550) is 4-bromo-6-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-fluoro-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Br)cc(F)cc2[nH]1.
What is the InChIKey of 4-bromo-6-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is QLXJQHDHMHTMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-6-1-4(11)2-7-5(6)3-8(12-7)9(13)14/h1-3,12H,(H,13,14).
What are the key properties of 4-bromo-6-fluoro-1H-indole-2-carboxylic acid?
4-bromo-6-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 258.05 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 83901550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).