3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid

C16H12FNO4S — CID 71281042

IUPAC3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3cccs3)ccc12
InChIInChI=1S/C16H12FNO4S/c17-13-10(11-2-1-7-23-11)4-3-8-9(5-6-12(19)20)15(16(21)22)18-14(8)13/h1-4,7,18H,5-6H2,(H,19,20)(H,21,22)
InChIKeyWSAWIARMTIVGHR-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.75
Rot. Bonds5

About 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid (PubChem CID 71281042) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid
PubChem CID71281042
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3cccs3)ccc12
InChIInChI=1S/C16H12FNO4S/c17-13-10(11-2-1-7-23-11)4-3-8-9(5-6-12(19)20)15(16(21)22)18-14(8)13/h1-4,7,18H,5-6H2,(H,19,20)(H,21,22)
InChIKeyWSAWIARMTIVGHR-UHFFFAOYSA-N
XLogP3.75
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.75
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)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid (CID 71281042) is 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3cccs3)ccc12.
What is the InChIKey of 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is WSAWIARMTIVGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c17-13-10(11-2-1-7-23-11)4-3-8-9(5-6-12(19)20)15(16(21)22)18-14(8)13/h1-4,7,18H,5-6H2,(H,19,20)(H,21,22).
What are the key properties of 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-7-fluoro-6-thiophen-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71281042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).