2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

C20H19ClF4N2O — CID 58779115

IUPAC2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESFC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H19ClF4N2O/c21-15-4-5-18-17(9-15)14(11-27-18)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
InChIKeyWFWPWAPGFPGSIG-UHFFFAOYSA-N
MW414.83 g/mol
LogP5.43
Rot. Bonds9

About 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 58779115) has the molecular formula C20H19ClF4N2O and a molecular weight of 414.83 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
PubChem CID58779115
Molecular FormulaC20H19ClF4N2O
Molecular Weight414.83 g/mol
Exact Mass414.11
IUPAC Name2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESFC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H19ClF4N2O/c21-15-4-5-18-17(9-15)14(11-27-18)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
InChIKeyWFWPWAPGFPGSIG-UHFFFAOYSA-N
XLogP5.43
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.83
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (CID 58779115) is 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is FC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is WFWPWAPGFPGSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N2O/c21-15-4-5-18-17(9-15)14(11-27-18)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.
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 414.83 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 58779115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).