1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one

C13H12ClF2NO2 — CID 103206581

IUPAC1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H12ClF2NO2/c14-8-1-2-9-10(6-17-11(9)5-8)12(18)3-4-19-7-13(15)16/h1-2,5-6,13,17H,3-4,7H2
InChIKeyLGIYBLNRJVSLEQ-UHFFFAOYSA-N
MW287.69 g/mol
LogP3.68
Rot. Bonds6

About 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one

1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103206581) has the molecular formula C13H12ClF2NO2 and a molecular weight of 287.69 g/mol. Its IUPAC name is 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103206581
Molecular FormulaC13H12ClF2NO2
Molecular Weight287.69 g/mol
Exact Mass287.05
IUPAC Name1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H12ClF2NO2/c14-8-1-2-9-10(6-17-11(9)5-8)12(18)3-4-19-7-13(15)16/h1-2,5-6,13,17H,3-4,7H2
InChIKeyLGIYBLNRJVSLEQ-UHFFFAOYSA-N
XLogP3.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)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-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206582
1-(4-chloro-2-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147105
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile
CID 107919833
1-(6-chloro-1H-indol-3-yl)heptan-1-one
CID 114752147
1-(6-chloro-1H-indol-3-yl)octan-1-one
CID 43341995
3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 103206511
(6-chloro-1H-indol-3-yl)-(4-chlorophenyl)methanone
CID 43163471
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
CID 107918644
CID 170645729
CID 170645729
6-chloro-1H-indole-3-carboxamide
CID 130666489
1-(6-chloro-1H-indol-3-yl)-2-(3-chlorophenyl)ethanone
CID 63492171
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103206581) is 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is LGIYBLNRJVSLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO2/c14-8-1-2-9-10(6-17-11(9)5-8)12(18)3-4-19-7-13(15)16/h1-2,5-6,13,17H,3-4,7H2.
What are the key properties of 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 287.69 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-indol-3-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103206581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).