1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone

C18H13ClF3NO2 — CID 2056641

IUPAC1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccccc2Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H13ClF3NO2/c19-14-6-2-4-8-16(14)25-10-9-23-11-13(17(24)18(20,21)22)12-5-1-3-7-15(12)23/h1-8,11H,9-10H2
InChIKeyYAIYWVROEHTIGQ-UHFFFAOYSA-N
MW367.75 g/mol
LogP5.12
Rot. Bonds5

About 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 2056641) has the molecular formula C18H13ClF3NO2 and a molecular weight of 367.75 g/mol. Its IUPAC name is 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID2056641
Molecular FormulaC18H13ClF3NO2
Molecular Weight367.75 g/mol
Exact Mass367.06
IUPAC Name1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccccc2Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H13ClF3NO2/c19-14-6-2-4-8-16(14)25-10-9-23-11-13(17(24)18(20,21)22)12-5-1-3-7-15(12)23/h1-8,11H,9-10H2
InChIKeyYAIYWVROEHTIGQ-UHFFFAOYSA-N
XLogP5.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.75
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 2056641) is 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCOc2ccccc2Cl)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is YAIYWVROEHTIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2/c19-14-6-2-4-8-16(14)25-10-9-23-11-13(17(24)18(20,21)22)12-5-1-3-7-15(12)23/h1-8,11H,9-10H2.
What are the key properties of 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 367.75 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 2056641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).