2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid

C11H9NO4 — CID 117311775

IUPAC2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCc1c[nH]c2ccc(C(=O)C(=O)O)c(O)c12
InChIInChI=1S/C11H9NO4/c1-5-4-12-7-3-2-6(9(13)8(5)7)10(14)11(15)16/h2-4,12-13H,1H3,(H,15,16)
InChIKeyNXTDYDOTQKYEBA-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.45
Rot. Bonds2

About 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid

2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid (PubChem CID 117311775) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid
PubChem CID117311775
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCc1c[nH]c2ccc(C(=O)C(=O)O)c(O)c12
InChIInChI=1S/C11H9NO4/c1-5-4-12-7-3-2-6(9(13)8(5)7)10(14)11(15)16/h2-4,12-13H,1H3,(H,15,16)
InChIKeyNXTDYDOTQKYEBA-UHFFFAOYSA-N
XLogP1.45
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.45
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-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid (CID 117311775) is 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid is Cc1c[nH]c2ccc(C(=O)C(=O)O)c(O)c12.
What is the InChIKey of 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The InChIKey is NXTDYDOTQKYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-5-4-12-7-3-2-6(9(13)8(5)7)10(14)11(15)16/h2-4,12-13H,1H3,(H,15,16).
What are the key properties of 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid?
2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid has a molecular weight of 219.20 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methyl-1H-indol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117311775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).