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

C11H8BrNO4 — CID 19750848

IUPAC5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C11H8BrNO4/c12-5-1-2-8-6(3-5)7(4-9(14)15)10(13-8)11(16)17/h1-3,13H,4H2,(H,14,15)(H,16,17)
InChIKeyQMJWLTUBMZFFKP-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.26
Rot. Bonds3

About 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid

5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid (PubChem CID 19750848) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid
PubChem CID19750848
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C11H8BrNO4/c12-5-1-2-8-6(3-5)7(4-9(14)15)10(13-8)11(16)17/h1-3,13H,4H2,(H,14,15)(H,16,17)
InChIKeyQMJWLTUBMZFFKP-UHFFFAOYSA-N
XLogP2.26
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid (CID 19750848) is 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid is O=C(O)Cc1c(C(=O)O)[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid?
The InChIKey is QMJWLTUBMZFFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c12-5-1-2-8-6(3-5)7(4-9(14)15)10(13-8)11(16)17/h1-3,13H,4H2,(H,14,15)(H,16,17).
What are the key properties of 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid?
5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid has a molecular weight of 298.09 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(carboxymethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 19750848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).