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

C22H19ClF3N3O3 — CID 166164186

IUPAC5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19ClF3N3O3/c23-14-3-6-18-16(11-14)17(20(27-18)21(31)32)12-19(30)29-9-7-28(8-10-29)15-4-1-13(2-5-15)22(24,25)26/h1-6,11,27H,7-10,12H2,(H,31,32)
InChIKeyIDTYRVNLNHRNOP-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.43
Rot. Bonds4

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

5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 166164186) 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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
PubChem CID166164186
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19ClF3N3O3/c23-14-3-6-18-16(11-14)17(20(27-18)21(31)32)12-19(30)29-9-7-28(8-10-29)15-4-1-13(2-5-15)22(24,25)26/h1-6,11,27H,7-10,12H2,(H,31,32)
InChIKeyIDTYRVNLNHRNOP-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Chloro-N-(4-(1,2-dihydroxyethyl)phenyl)-1H-indole-2-carboxamide
CID 10042315
1-[(2-Chloroquinolin-3-Yl)methyl]-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 25226377
5-Chloroindolecarboxamide, 9b
CID 44520836
5-Chloroindolecarboxamide, 9h
CID 44520840
5-Chloroindolecarboxamide, 9g
CID 44520841
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
5-Chloro-3-methyl-1H-indole-2-carboxylic acid
CID 3159706
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
3-{(1s)-2-(Tert-Butylamino)-1-[(4-Chlorobenzyl)(Formyl)amino]-2-Oxoethyl}-6-Chloro-1h-Indole-2-Carboxylic Acid
CID 60156286
3-[(1S)-2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 73345928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid (CID 166164186) is 5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is IDTYRVNLNHRNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c23-14-3-6-18-16(11-14)17(20(27-18)21(31)32)12-19(30)29-9-7-28(8-10-29)15-4-1-13(2-5-15)22(24,25)26/h1-6,11,27H,7-10,12H2,(H,31,32).
What are the key properties of 5-chloro-3-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-oxo-2-[4-[4-(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-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166164186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).