3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid

C12H14N2O3 — CID 82496248

IUPAC3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
SMILESCN1C(=O)Cc2cc(NCCC(=O)O)ccc21
InChIInChI=1S/C12H14N2O3/c1-14-10-3-2-9(13-5-4-12(16)17)6-8(10)7-11(14)15/h2-3,6,13H,4-5,7H2,1H3,(H,16,17)
InChIKeyIGBUPWGONUUQDV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.09
Rot. Bonds4

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

3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid (PubChem CID 82496248) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
PubChem CID82496248
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
SMILESCN1C(=O)Cc2cc(NCCC(=O)O)ccc21
InChIInChI=1S/C12H14N2O3/c1-14-10-3-2-9(13-5-4-12(16)17)6-8(10)7-11(14)15/h2-3,6,13H,4-5,7H2,1H3,(H,16,17)
InChIKeyIGBUPWGONUUQDV-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
The IUPAC name of 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid (CID 82496248) is 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid is CN1C(=O)Cc2cc(NCCC(=O)O)ccc21.
What is the InChIKey of 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
The InChIKey is IGBUPWGONUUQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14-10-3-2-9(13-5-4-12(16)17)6-8(10)7-11(14)15/h2-3,6,13H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid is sourced from PubChem (CID 82496248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).