2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium

C20H20F5N2O+ — CID 59526590

IUPAC2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
SMILESFc1ccc2c(CC[NH2+]Cc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2/p+1
InChIKeyYBAWYTYNMZWMMJ-UHFFFAOYSA-O
MW399.38 g/mol
LogP3.89
Rot. Bonds9

About 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium

2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium (PubChem CID 59526590) has the molecular formula C20H20F5N2O+ and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Name2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
PubChem CID59526590
Molecular FormulaC20H20F5N2O+
Molecular Weight399.38 g/mol
Exact Mass399.15
IUPAC Name2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
SMILESFc1ccc2c(CC[NH2+]Cc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIInChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2/p+1
InChIKeyYBAWYTYNMZWMMJ-UHFFFAOYSA-O
XLogP3.89
TPSA41.63 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The IUPAC name of 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium (CID 59526590) is 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium.
What is the SMILES notation for 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The canonical SMILES for 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium is Fc1ccc2c(CC[NH2+]Cc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.
What is the InChIKey of 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
The InChIKey is YBAWYTYNMZWMMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2/p+1.
What are the key properties of 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium?
2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium has a molecular weight of 399.38 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1H-indol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium is sourced from PubChem (CID 59526590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).