3-(carboxymethyl)-1H-indole-2-carboxylic acid

C11H9NO4 — CID 672547

IUPAC3-(carboxymethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKeyCRMJDDJAUJZUDJ-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.49
Rot. Bonds3

About 3-(carboxymethyl)-1H-indole-2-carboxylic acid

3-(carboxymethyl)-1H-indole-2-carboxylic acid (PubChem CID 672547) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-(carboxymethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1H-indole-2-carboxylic acid
PubChem CID672547
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name3-(carboxymethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChIKeyCRMJDDJAUJZUDJ-UHFFFAOYSA-N
XLogP1.49
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1H-indole-2-carboxylic acid (CID 672547) is 3-(carboxymethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1H-indole-2-carboxylic acid is O=C(O)Cc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-(carboxymethyl)-1H-indole-2-carboxylic acid?
The InChIKey is CRMJDDJAUJZUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethyl)-1H-indole-2-carboxylic acid?
3-(carboxymethyl)-1H-indole-2-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 672547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).