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

C16H13NO4S — CID 71281217

IUPAC3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3cccs3)ccc12
InChIInChI=1S/C16H13NO4S/c18-14(19)6-5-11-10-4-3-9(13-2-1-7-22-13)8-12(10)17-15(11)16(20)21/h1-4,7-8,17H,5-6H2,(H,18,19)(H,20,21)
InChIKeyAMAFEJDZNWWFOR-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.61
Rot. Bonds5

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

3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid (PubChem CID 71281217) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid
PubChem CID71281217
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3cccs3)ccc12
InChIInChI=1S/C16H13NO4S/c18-14(19)6-5-11-10-4-3-9(13-2-1-7-22-13)8-12(10)17-15(11)16(20)21/h1-4,7-8,17H,5-6H2,(H,18,19)(H,20,21)
InChIKeyAMAFEJDZNWWFOR-UHFFFAOYSA-N
XLogP3.61
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid (CID 71281217) is 3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3cccs3)ccc12.
What is the InChIKey of 3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is AMAFEJDZNWWFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c18-14(19)6-5-11-10-4-3-9(13-2-1-7-22-13)8-12(10)17-15(11)16(20)21/h1-4,7-8,17H,5-6H2,(H,18,19)(H,20,21).
What are the key properties of 3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-6-thiophen-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 3.61, 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-thiophen-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71281217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).