1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one

C11H5F2NO — CID 162444599

IUPAC1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C11H5F2NO/c1-2-11(15)7-5-14-10-4-9(13)8(12)3-6(7)10/h1,3-5,14H
InChIKeyWNCFOUUYJQKEHS-UHFFFAOYSA-N
MW205.16 g/mol
LogP2.26
Rot. Bonds1

About 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one

1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one (PubChem CID 162444599) has the molecular formula C11H5F2NO and a molecular weight of 205.16 g/mol. Its IUPAC name is 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one
PubChem CID162444599
Molecular FormulaC11H5F2NO
Molecular Weight205.16 g/mol
Exact Mass205.03
IUPAC Name1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C11H5F2NO/c1-2-11(15)7-5-14-10-4-9(13)8(12)3-6(7)10/h1,3-5,14H
InChIKeyWNCFOUUYJQKEHS-UHFFFAOYSA-N
XLogP2.26
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 7017062
5-fluoro-6-methyl-1H-indole-3-carboxylic acid
CID 118644697
N-(5,6-difluoro-1H-indol-3-yl)-2-(trifluoromethyl)benzamide
CID 154652721
(5,6-difluoro-1H-indol-3-yl)azanium
CID 156720643
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307
(5,6-difluoro-1H-indol-3-yl)-(4-propyl-1,3-thiazol-2-yl)methanone
CID 155713337
5,6-difluoro-N-prop-1-ynyl-1H-indol-3-amine
CID 175446361
5,6-difluoro-1H-indole-3-sulfinyl chloride
CID 135201076
(2,5-dichlorothiophen-3-yl)-(5-fluoro-1H-indol-3-yl)methanone
CID 107960033
(5,6-difluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231624
2-chloro-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 931809

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one?
The IUPAC name of 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one (CID 162444599) is 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one is C#CC(=O)c1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one?
The InChIKey is WNCFOUUYJQKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F2NO/c1-2-11(15)7-5-14-10-4-9(13)8(12)3-6(7)10/h1,3-5,14H.
What are the key properties of 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one?
1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one has a molecular weight of 205.16 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-1H-indol-3-yl)prop-2-yn-1-one is sourced from PubChem (CID 162444599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).