2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid

C10H6BrNO3 — CID 11000034

IUPAC2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)7(4-12-8)9(13)10(14)15/h1-4,12H,(H,14,15)
InChIKeyGIQPNJXICXOHSG-UHFFFAOYSA-N
MW268.07 g/mol
LogP2.20
Rot. Bonds2

About 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid

2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid (PubChem CID 11000034) has the molecular formula C10H6BrNO3 and a molecular weight of 268.07 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
PubChem CID11000034
Molecular FormulaC10H6BrNO3
Molecular Weight268.07 g/mol
Exact Mass266.95
IUPAC Name2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)7(4-12-8)9(13)10(14)15/h1-4,12H,(H,14,15)
InChIKeyGIQPNJXICXOHSG-UHFFFAOYSA-N
XLogP2.20
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid (CID 11000034) is 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid is O=C(O)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
The InChIKey is GIQPNJXICXOHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)7(4-12-8)9(13)10(14)15/h1-4,12H,(H,14,15).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid?
2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid has a molecular weight of 268.07 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 11000034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).