2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid

C12H13NO4 — CID 67438845

IUPAC2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1C(=O)Nc2cc(O)ccc21
InChIInChI=1S/C12H13NO4/c1-2-7(12(16)17)10-8-4-3-6(14)5-9(8)13-11(10)15/h3-5,7,10,14H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyMNVJOCBUAJPUBO-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.54
Rot. Bonds3

About 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid

2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid (PubChem CID 67438845) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid
PubChem CID67438845
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1C(=O)Nc2cc(O)ccc21
InChIInChI=1S/C12H13NO4/c1-2-7(12(16)17)10-8-4-3-6(14)5-9(8)13-11(10)15/h3-5,7,10,14H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyMNVJOCBUAJPUBO-UHFFFAOYSA-N
XLogP1.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid?
The IUPAC name of 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid (CID 67438845) is 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid.
What is the SMILES notation for 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid?
The canonical SMILES for 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid is CCC(C(=O)O)C1C(=O)Nc2cc(O)ccc21.
What is the InChIKey of 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid?
The InChIKey is MNVJOCBUAJPUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-7(12(16)17)10-8-4-3-6(14)5-9(8)13-11(10)15/h3-5,7,10,14H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid?
2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-oxo-1,3-dihydroindol-3-yl)butanoic acid is sourced from PubChem (CID 67438845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).