3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid

C18H13F2NO4 — CID 71280754

IUPAC3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H13F2NO4/c19-10-3-1-9(2-4-10)11-5-6-12-13(7-8-14(22)23)17(18(24)25)21-16(12)15(11)20/h1-6,21H,7-8H2,(H,22,23)(H,24,25)
InChIKeyZUQLLUKYIUOIIZ-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.83
Rot. Bonds5

About 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid (PubChem CID 71280754) has the molecular formula C18H13F2NO4 and a molecular weight of 345.30 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
PubChem CID71280754
Molecular FormulaC18H13F2NO4
Molecular Weight345.30 g/mol
Exact Mass345.08
IUPAC Name3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H13F2NO4/c19-10-3-1-9(2-4-10)11-5-6-12-13(7-8-14(22)23)17(18(24)25)21-16(12)15(11)20/h1-6,21H,7-8H2,(H,22,23)(H,24,25)
InChIKeyZUQLLUKYIUOIIZ-UHFFFAOYSA-N
XLogP3.83
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.83
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-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid (CID 71280754) is 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3ccc(F)cc3)ccc12.
What is the InChIKey of 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
The InChIKey is ZUQLLUKYIUOIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO4/c19-10-3-1-9(2-4-10)11-5-6-12-13(7-8-14(22)23)17(18(24)25)21-16(12)15(11)20/h1-6,21H,7-8H2,(H,22,23)(H,24,25).
What are the key properties of 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid has a molecular weight of 345.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71280754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).