2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid

C12H13NO4 — CID 67823865

IUPAC2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid
SMILESCCC1(C(=O)O)C=c2ccc(OC)c(O)c2=N1
InChIInChI=1S/C12H13NO4/c1-3-12(11(15)16)6-7-4-5-8(17-2)10(14)9(7)13-12/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeyWMTQVULWPQAJOI-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.05
Rot. Bonds3

About 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid

2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid (PubChem CID 67823865) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid
PubChem CID67823865
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid
SMILESCCC1(C(=O)O)C=c2ccc(OC)c(O)c2=N1
InChIInChI=1S/C12H13NO4/c1-3-12(11(15)16)6-7-4-5-8(17-2)10(14)9(7)13-12/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeyWMTQVULWPQAJOI-UHFFFAOYSA-N
XLogP0.05
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid (CID 67823865) is 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid is CCC1(C(=O)O)C=c2ccc(OC)c(O)c2=N1.
What is the InChIKey of 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid?
The InChIKey is WMTQVULWPQAJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-12(11(15)16)6-7-4-5-8(17-2)10(14)9(7)13-12/h4-6,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid?
2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-hydroxy-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 67823865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).