1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone

C13H9ClF3NO2 — CID 121393520

IUPAC1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(C2COC2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2/c14-9-2-1-3-10-11(9)8(12(19)13(15,16)17)4-18(10)7-5-20-6-7/h1-4,7H,5-6H2
InChIKeyIGIMMOGWMXVIMZ-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.61
Rot. Bonds2

About 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone

1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 121393520) has the molecular formula C13H9ClF3NO2 and a molecular weight of 303.67 g/mol. Its IUPAC name is 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID121393520
Molecular FormulaC13H9ClF3NO2
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(C2COC2)c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2/c14-9-2-1-3-10-11(9)8(12(19)13(15,16)17)4-18(10)7-5-20-6-7/h1-4,7H,5-6H2
InChIKeyIGIMMOGWMXVIMZ-UHFFFAOYSA-N
XLogP3.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone (CID 121393520) is 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(C2COC2)c2cccc(Cl)c12)C(F)(F)F.
What is the InChIKey of 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is IGIMMOGWMXVIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2/c14-9-2-1-3-10-11(9)8(12(19)13(15,16)17)4-18(10)7-5-20-6-7/h1-4,7H,5-6H2.
What are the key properties of 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone?
1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 303.67 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 121393520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).