1H-indole-2,4,6-tricarboxylic acid

C11H7NO6 — CID 24729635

IUPAC1H-indole-2,4,6-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C11H7NO6/c13-9(14)4-1-6(10(15)16)5-3-8(11(17)18)12-7(5)2-4/h1-3,12H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyAYOFZQNDOANLSQ-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.26
Rot. Bonds3

About 1H-indole-2,4,6-tricarboxylic acid

1H-indole-2,4,6-tricarboxylic acid (PubChem CID 24729635) has the molecular formula C11H7NO6 and a molecular weight of 249.18 g/mol. Its IUPAC name is 1H-indole-2,4,6-tricarboxylic acid.

Molecular Properties

Compound Name1H-indole-2,4,6-tricarboxylic acid
PubChem CID24729635
Molecular FormulaC11H7NO6
Molecular Weight249.18 g/mol
Exact Mass249.03
IUPAC Name1H-indole-2,4,6-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C11H7NO6/c13-9(14)4-1-6(10(15)16)5-3-8(11(17)18)12-7(5)2-4/h1-3,12H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyAYOFZQNDOANLSQ-UHFFFAOYSA-N
XLogP1.26
TPSA127.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-indole-2,4,6-tricarboxylic acid?
The IUPAC name of 1H-indole-2,4,6-tricarboxylic acid (CID 24729635) is 1H-indole-2,4,6-tricarboxylic acid.
What is the SMILES notation for 1H-indole-2,4,6-tricarboxylic acid?
The canonical SMILES for 1H-indole-2,4,6-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 1H-indole-2,4,6-tricarboxylic acid?
The InChIKey is AYOFZQNDOANLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO6/c13-9(14)4-1-6(10(15)16)5-3-8(11(17)18)12-7(5)2-4/h1-3,12H,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 1H-indole-2,4,6-tricarboxylic acid?
1H-indole-2,4,6-tricarboxylic acid has a molecular weight of 249.18 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-2,4,6-tricarboxylic acid is sourced from PubChem (CID 24729635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).