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

C18H19ClF3N3O4 — CID 90106111

IUPAC5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClF3N3O4/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-5-3-23(4-6-24)7-8-29-18(20,21)22/h1-2,9-10H,3-8,11H2,(H,27,28)
InChIKeyJGUMRSINPBSSIX-UHFFFAOYSA-N
MW433.81 g/mol
LogP2.67
Rot. Bonds6

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

5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid (PubChem CID 90106111) has the molecular formula C18H19ClF3N3O4 and a molecular weight of 433.81 g/mol. Its IUPAC name is 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid
PubChem CID90106111
Molecular FormulaC18H19ClF3N3O4
Molecular Weight433.81 g/mol
Exact Mass433.10
IUPAC Name5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClF3N3O4/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-5-3-23(4-6-24)7-8-29-18(20,21)22/h1-2,9-10H,3-8,11H2,(H,27,28)
InChIKeyJGUMRSINPBSSIX-UHFFFAOYSA-N
XLogP2.67
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid (CID 90106111) is 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid is O=C(O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is JGUMRSINPBSSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O4/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-5-3-23(4-6-24)7-8-29-18(20,21)22/h1-2,9-10H,3-8,11H2,(H,27,28).
What are the key properties of 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 433.81 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 90106111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).