2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid

C13H11BrN2O4 — CID 14541519

IUPAC2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid
SMILESCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C13H11BrN2O4/c1-6(13(19)20)16-12(18)11(17)9-5-15-10-3-2-7(14)4-8(9)10/h2-6,15H,1H3,(H,16,18)(H,19,20)
InChIKeyFHBNSFJTPVQADH-UHFFFAOYSA-N
MW339.15 g/mol
LogP1.70
Rot. Bonds4

About 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid

2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid (PubChem CID 14541519) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid
PubChem CID14541519
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid
SMILESCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C13H11BrN2O4/c1-6(13(19)20)16-12(18)11(17)9-5-15-10-3-2-7(14)4-8(9)10/h2-6,15H,1H3,(H,16,18)(H,19,20)
InChIKeyFHBNSFJTPVQADH-UHFFFAOYSA-N
XLogP1.70
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid (CID 14541519) is 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid is CC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid?
The InChIKey is FHBNSFJTPVQADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-6(13(19)20)16-12(18)11(17)9-5-15-10-3-2-7(14)4-8(9)10/h2-6,15H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid?
2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid has a molecular weight of 339.15 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propanoic acid is sourced from PubChem (CID 14541519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).