2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

C23H26F5N3O — CID 162606466

IUPAC2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESCCNCn1cc(CCNCc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C23H26F5N3O/c1-2-29-15-31-13-17(20-7-6-18(24)11-21(20)31)8-9-30-12-16-4-3-5-19(10-16)32-14-23(27,28)22(25)26/h3-7,10-11,13,22,29-30H,2,8-9,12,14-15H2,1H3
InChIKeyDNHAURSRTRUHTJ-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.96
Rot. Bonds12

About 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 162606466) has the molecular formula C23H26F5N3O and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
PubChem CID162606466
Molecular FormulaC23H26F5N3O
Molecular Weight455.47 g/mol
Exact Mass455.20
IUPAC Name2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESCCNCn1cc(CCNCc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C23H26F5N3O/c1-2-29-15-31-13-17(20-7-6-18(24)11-21(20)31)8-9-30-12-16-4-3-5-19(10-16)32-14-23(27,28)22(25)26/h3-7,10-11,13,22,29-30H,2,8-9,12,14-15H2,1H3
InChIKeyDNHAURSRTRUHTJ-UHFFFAOYSA-N
XLogP4.96
TPSA38.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526589
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine
CID 141399468
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602
2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526596
N-ethyl-2-(6-fluoro-1-methylindol-3-yl)ethanamine
CID 82494111

Frequently Asked Questions

What is the IUPAC name of 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (CID 162606466) is 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is CCNCn1cc(CCNCc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21.
What is the InChIKey of 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is DNHAURSRTRUHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N3O/c1-2-29-15-31-13-17(20-7-6-18(24)11-21(20)31)8-9-30-12-16-4-3-5-19(10-16)32-14-23(27,28)22(25)26/h3-7,10-11,13,22,29-30H,2,8-9,12,14-15H2,1H3.
What are the key properties of 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 455.47 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 162606466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).