3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid

C11H12BrN3O2 — CID 154941998

IUPAC3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid
SMILESCn1nc(NCCC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C11H12BrN3O2/c1-15-9-6-7(12)2-3-8(9)11(14-15)13-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyIUFBJEMQMMJUEP-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.22
Rot. Bonds4

About 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid

3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid (PubChem CID 154941998) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid
PubChem CID154941998
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid
SMILESCn1nc(NCCC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C11H12BrN3O2/c1-15-9-6-7(12)2-3-8(9)11(14-15)13-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyIUFBJEMQMMJUEP-UHFFFAOYSA-N
XLogP2.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid?
The IUPAC name of 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid (CID 154941998) is 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid is Cn1nc(NCCC(=O)O)c2ccc(Br)cc21.
What is the InChIKey of 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid?
The InChIKey is IUFBJEMQMMJUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-15-9-6-7(12)2-3-8(9)11(14-15)13-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid?
3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid has a molecular weight of 298.14 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1-methylindazol-3-yl)amino]propanoic acid is sourced from PubChem (CID 154941998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).