2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine

C27H26F4N2O — CID 58303902

IUPAC2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCn1cc(CCNCc2cccc(C(F)(F)F)c2)c2c(OCc3ccccc3)cc(F)cc21
InChIInChI=1S/C27H26F4N2O/c1-2-33-17-21(11-12-32-16-20-9-6-10-22(13-20)27(29,30)31)26-24(33)14-23(28)15-25(26)34-18-19-7-4-3-5-8-19/h3-10,13-15,17,32H,2,11-12,16,18H2,1H3
InChIKeyVUWZBXSOTBHVLW-UHFFFAOYSA-N
MW470.51 g/mol
LogP6.73
Rot. Bonds9

About 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine

2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 58303902) has the molecular formula C27H26F4N2O and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID58303902
Molecular FormulaC27H26F4N2O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCn1cc(CCNCc2cccc(C(F)(F)F)c2)c2c(OCc3ccccc3)cc(F)cc21
InChIInChI=1S/C27H26F4N2O/c1-2-33-17-21(11-12-32-16-20-9-6-10-22(13-20)27(29,30)31)26-24(33)14-23(28)15-25(26)34-18-19-7-4-3-5-8-19/h3-10,13-15,17,32H,2,11-12,16,18H2,1H3
InChIKeyVUWZBXSOTBHVLW-UHFFFAOYSA-N
XLogP6.73
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)ethyl]-2-phenylethanamine
CID 58304017
methyl 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)acetate
CID 58303910
3-[2-(benzylamino)ethyl]-1-ethyl-6-fluoroindol-4-ol
CID 50995818
N-benzyl-2-(1-ethyl-5-fluoro-4-methoxyindol-3-yl)ethanamine;1-ethyl-5-fluoro-3-(2-hydroxyethyl)indol-4-ol;2-(1-ethyl-5-fluoro-4-methoxyindol-3-yl)ethanol;2-(1-ethyl-5-fluoro-4-phenylmethoxyindol-3-yl)ethanol
CID 162023675
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
2-[4-[(4-chlorophenyl)methoxy]-6-fluoro-1-methylindol-3-yl]-N-methylethanamine
CID 50997395
N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 54046774
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262
N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 119160611
2-(2-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4718442
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60647921

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine (CID 58303902) is 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine is CCn1cc(CCNCc2cccc(C(F)(F)F)c2)c2c(OCc3ccccc3)cc(F)cc21.
What is the InChIKey of 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is VUWZBXSOTBHVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O/c1-2-33-17-21(11-12-32-16-20-9-6-10-22(13-20)27(29,30)31)26-24(33)14-23(28)15-25(26)34-18-19-7-4-3-5-8-19/h3-10,13-15,17,32H,2,11-12,16,18H2,1H3.
What are the key properties of 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 470.51 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 58303902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).