3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid

C13H13NO5 — CID 15747651

IUPAC3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C13H13NO5/c1-19-7-2-3-8-9(4-5-11(15)16)12(13(17)18)14-10(8)6-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyBLMLCNVYXIXSSE-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.89
Rot. Bonds5

About 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid (PubChem CID 15747651) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid
PubChem CID15747651
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C13H13NO5/c1-19-7-2-3-8-9(4-5-11(15)16)12(13(17)18)14-10(8)6-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyBLMLCNVYXIXSSE-UHFFFAOYSA-N
XLogP1.89
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-carboxyethyl)-6-methoxy-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 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid (CID 15747651) is 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid is COc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is BLMLCNVYXIXSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-7-2-3-8-9(4-5-11(15)16)12(13(17)18)14-10(8)6-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-6-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15747651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).