1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one

C13H12F3NO — CID 107431853

IUPAC1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one
SMILESCCC(=O)c1c(CC)[nH]c2cc(F)c(F)c(F)c12
InChIInChI=1S/C13H12F3NO/c1-3-7-10(9(18)4-2)11-8(17-7)5-6(14)12(15)13(11)16/h5,17H,3-4H2,1-2H3
InChIKeyXGUPQVCVADNYIH-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.74
Rot. Bonds3

About 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one

1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one (PubChem CID 107431853) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one
PubChem CID107431853
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one
SMILESCCC(=O)c1c(CC)[nH]c2cc(F)c(F)c(F)c12
InChIInChI=1S/C13H12F3NO/c1-3-7-10(9(18)4-2)11-8(17-7)5-6(14)12(15)13(11)16/h5,17H,3-4H2,1-2H3
InChIKeyXGUPQVCVADNYIH-UHFFFAOYSA-N
XLogP3.74
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one 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

1-(2-ethyl-7-fluoro-1H-indol-3-yl)propan-1-one
CID 107431840
1-(5-ethyl-6-fluoro-3-iodo-1H-indol-2-yl)propan-1-one
CID 71025144
2-ethyl-5,7-difluoro-3-methyl-1H-quinolin-4-one
CID 63561464
1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 23263422
2-ethyl-5,6,8-trifluoro-3-methyl-1H-quinolin-4-one
CID 63561305
2-ethyl-7-fluoro-3,5-dimethyl-1H-quinolin-4-one
CID 79050327
1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
1-(2-ethyl-6-fluorophenyl)propan-1-one
CID 118835757
2-ethyl-6,7-difluoro-3-methyl-1H-quinolin-4-one
CID 22222510
1-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propan-1-one
CID 21138799
5-chloro-2-ethyl-7-fluoro-3-methyl-1H-quinolin-4-one
CID 107370200
1-(2,3,4,5-tetrafluoro-6-hydroxyphenyl)propan-1-one
CID 164772507

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one (CID 107431853) is 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one is CCC(=O)c1c(CC)[nH]c2cc(F)c(F)c(F)c12.
What is the InChIKey of 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one?
The InChIKey is XGUPQVCVADNYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-3-7-10(9(18)4-2)11-8(17-7)5-6(14)12(15)13(11)16/h5,17H,3-4H2,1-2H3.
What are the key properties of 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one?
1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one has a molecular weight of 255.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4,5,6-trifluoro-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 107431853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).