5,6,7-trimethoxy-1H-indole-2-carboxylic acid

C12H13NO5 — CID 821052

IUPAC5,6,7-trimethoxy-1H-indole-2-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC
InChIInChI=1S/C12H13NO5/c1-16-8-5-6-4-7(12(14)15)13-9(6)11(18-3)10(8)17-2/h4-5,13H,1-3H3,(H,14,15)
InChIKeyJZMUJQGIASARGH-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.89
Rot. Bonds4

About 5,6,7-trimethoxy-1H-indole-2-carboxylic acid

5,6,7-trimethoxy-1H-indole-2-carboxylic acid (PubChem CID 821052) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 5,6,7-trimethoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5,6,7-trimethoxy-1H-indole-2-carboxylic acid
PubChem CID821052
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name5,6,7-trimethoxy-1H-indole-2-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC
InChIInChI=1S/C12H13NO5/c1-16-8-5-6-4-7(12(14)15)13-9(6)11(18-3)10(8)17-2/h4-5,13H,1-3H3,(H,14,15)
InChIKeyJZMUJQGIASARGH-UHFFFAOYSA-N
XLogP1.89
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 5,6,7-trimethoxy-1H-indole-2-carboxylic acid (CID 821052) is 5,6,7-trimethoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5,6,7-trimethoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 5,6,7-trimethoxy-1H-indole-2-carboxylic acid is COc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-1H-indole-2-carboxylic acid?
The InChIKey is JZMUJQGIASARGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-16-8-5-6-4-7(12(14)15)13-9(6)11(18-3)10(8)17-2/h4-5,13H,1-3H3,(H,14,15).
What are the key properties of 5,6,7-trimethoxy-1H-indole-2-carboxylic acid?
5,6,7-trimethoxy-1H-indole-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 821052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).