5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid

C22H19ClF3N3O3 — CID 22431038

IUPAC5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19ClF3N3O3/c23-14-4-5-18-16(11-14)17(20(27-18)21(31)32)12-19(30)29-8-6-28(7-9-29)15-3-1-2-13(10-15)22(24,25)26/h1-5,10-11,27H,6-9,12H2,(H,31,32)
InChIKeyMRNJGBREHNCHJI-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.43
Rot. Bonds4

About 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 22431038) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
PubChem CID22431038
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19ClF3N3O3/c23-14-4-5-18-16(11-14)17(20(27-18)21(31)32)12-19(30)29-8-6-28(7-9-29)15-3-1-2-13(10-15)22(24,25)26/h1-5,10-11,27H,6-9,12H2,(H,31,32)
InChIKeyMRNJGBREHNCHJI-UHFFFAOYSA-N
XLogP4.43
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.43
H-Bond Donors ≤ 52
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 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid (CID 22431038) is 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is MRNJGBREHNCHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c23-14-4-5-18-16(11-14)17(20(27-18)21(31)32)12-19(30)29-8-6-28(7-9-29)15-3-1-2-13(10-15)22(24,25)26/h1-5,10-11,27H,6-9,12H2,(H,31,32).
What are the key properties of 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 465.86 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22431038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).