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

C18H14FNO4 — CID 71280847

IUPAC3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H14FNO4/c19-12-4-1-10(2-5-12)11-3-6-13-14(7-8-16(21)22)17(18(23)24)20-15(13)9-11/h1-6,9,20H,7-8H2,(H,21,22)(H,23,24)
InChIKeyLBGYRNMKIAZKER-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.69
Rot. Bonds5

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

3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid (PubChem CID 71280847) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
PubChem CID71280847
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H14FNO4/c19-12-4-1-10(2-5-12)11-3-6-13-14(7-8-16(21)22)17(18(23)24)20-15(13)9-11/h1-6,9,20H,7-8H2,(H,21,22)(H,23,24)
InChIKeyLBGYRNMKIAZKER-UHFFFAOYSA-N
XLogP3.69
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.69
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)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid (CID 71280847) is 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
The InChIKey is LBGYRNMKIAZKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c19-12-4-1-10(2-5-12)11-3-6-13-14(7-8-16(21)22)17(18(23)24)20-15(13)9-11/h1-6,9,20H,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid has a molecular weight of 327.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71280847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).