[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone

C13H11F3N2O2 — CID 138000726

IUPAC[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2[nH]1)N1CC(O)(C(F)F)C1
InChIInChI=1S/C13H11F3N2O2/c14-8-1-2-9-7(3-8)4-10(17-9)11(19)18-5-13(20,6-18)12(15)16/h1-4,12,17,20H,5-6H2
InChIKeyCKKLLSCRJOVQOV-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.76
Rot. Bonds2

About [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone

[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone (PubChem CID 138000726) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
PubChem CID138000726
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2[nH]1)N1CC(O)(C(F)F)C1
InChIInChI=1S/C13H11F3N2O2/c14-8-1-2-9-7(3-8)4-10(17-9)11(19)18-5-13(20,6-18)12(15)16/h1-4,12,17,20H,5-6H2
InChIKeyCKKLLSCRJOVQOV-UHFFFAOYSA-N
XLogP1.76
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5-fluoro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034137
(2,6-dimethylmorpholin-4-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 4905053
2-chloro-1-(5-fluoro-1H-indol-2-yl)ethanone
CID 45081081
(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 170157285
[3-(difluoromethoxy)phenyl]-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 25485334
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 56886344
(5-fluoro-1H-indol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581642
(5-fluoro-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 24764568
[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 138999905
4-(5-fluoro-1H-indole-2-carbonyl)-1-propan-2-ylpiperazine-2-carboxamide
CID 110086124
(2-cyclopentylpyrrolidin-1-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 87042859
(3aS,7aS)-2-(5-fluoro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628557

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone?
The IUPAC name of [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone (CID 138000726) is [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone.
What is the SMILES notation for [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone?
The canonical SMILES for [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone is O=C(c1cc2cc(F)ccc2[nH]1)N1CC(O)(C(F)F)C1.
What is the InChIKey of [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone?
The InChIKey is CKKLLSCRJOVQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-8-1-2-9-7(3-8)4-10(17-9)11(19)18-5-13(20,6-18)12(15)16/h1-4,12,17,20H,5-6H2.
What are the key properties of [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone?
[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone has a molecular weight of 284.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone is sourced from PubChem (CID 138000726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).