2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium

C22H24F5N2O3S+ — CID 59526589

IUPAC2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
SMILESCCS(=O)(=O)n1cc(CC[NH2+]Cc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C22H23F5N2O3S/c1-2-33(30,31)29-13-16(19-7-6-17(23)11-20(19)29)8-9-28-12-15-4-3-5-18(10-15)32-14-22(26,27)21(24)25/h3-7,10-11,13,21,28H,2,8-9,12,14H2,1H3/p+1
InChIKeyYYTOVJASBQPWSJ-UHFFFAOYSA-O
MW491.50 g/mol
LogP3.56
Rot. Bonds11

About 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium

2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium (PubChem CID 59526589) has the molecular formula C22H24F5N2O3S+ and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Name2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
PubChem CID59526589
Molecular FormulaC22H24F5N2O3S+
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
SMILESCCS(=O)(=O)n1cc(CC[NH2+]Cc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C22H23F5N2O3S/c1-2-33(30,31)29-13-16(19-7-6-17(23)11-20(19)29)8-9-28-12-15-4-3-5-18(10-15)32-14-22(26,27)21(24)25/h3-7,10-11,13,21,28H,2,8-9,12,14H2,1H3/p+1
InChIKeyYYTOVJASBQPWSJ-UHFFFAOYSA-O
XLogP3.56
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium 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

2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526596
2-[6-fluoro-1-(4-fluorophenyl)sulfonylindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633042
CID 87152642
CID 87152642
2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633224
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 162606466
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 29004952
[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine;hydrochloride
CID 129160857
ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602
6-fluoro-3-[(3-methoxyphenoxy)methyl]-1-propan-2-ylindole
CID 117179005
N-[2-(5-propoxy-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)aniline
CID 21071646

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The IUPAC name of 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium (CID 59526589) is 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium.
What is the SMILES notation for 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The canonical SMILES for 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium is CCS(=O)(=O)n1cc(CC[NH2+]Cc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21.
What is the InChIKey of 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The InChIKey is YYTOVJASBQPWSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F5N2O3S/c1-2-33(30,31)29-13-16(19-7-6-17(23)11-20(19)29)8-9-28-12-15-4-3-5-18(10-15)32-14-22(26,27)21(24)25/h3-7,10-11,13,21,28H,2,8-9,12,14H2,1H3/p+1.
What are the key properties of 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium has a molecular weight of 491.50 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium is sourced from PubChem (CID 59526589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).