N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine

C27H27F3N2O — CID 21087520

IUPACN-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCCn1cc(-c2cccc(C(F)(F)F)c2)c2cc(CNC(C)c3cccc(OC)c3)ccc21
InChIInChI=1S/C27H27F3N2O/c1-4-32-17-25(21-8-5-9-22(14-21)27(28,29)30)24-13-19(11-12-26(24)32)16-31-18(2)20-7-6-10-23(15-20)33-3/h5-15,17-18,31H,4,16H2,1-3H3
InChIKeyGKLZMFADFOEVCY-UHFFFAOYSA-N
MW452.52 g/mol
LogP7.21
Rot. Bonds7

About N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine

N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 21087520) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID21087520
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC NameN-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCCn1cc(-c2cccc(C(F)(F)F)c2)c2cc(CNC(C)c3cccc(OC)c3)ccc21
InChIInChI=1S/C27H27F3N2O/c1-4-32-17-25(21-8-5-9-22(14-21)27(28,29)30)24-13-19(11-12-26(24)32)16-31-18(2)20-7-6-10-23(15-20)33-3/h5-15,17-18,31H,4,16H2,1-3H3
InChIKeyGKLZMFADFOEVCY-UHFFFAOYSA-N
XLogP7.21
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxytryptamine
CID 1833
O-Methylbufotenine
CID 1832
Idalopirdine
CID 21071390
5-Methoxy-N,N-Diisopropyltryptamine
CID 151182
5-Methoxy 3-(1,2,3,6-tetrahydro-4-pyridinyl)1H indole
CID 108029
5-Methoxyindole
CID 13872
5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine
CID 27965
9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
5-(Benzyloxy)tryptamine
CID 89576
5-MeO-DALT
CID 50878551
1H-Indole-3-ethanamine, 5-methoxy-, hydrochloride (1:?)
CID 6198
5-Methoxy-N-Methyltryptamine
CID 16184

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine (CID 21087520) is N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine is CCn1cc(-c2cccc(C(F)(F)F)c2)c2cc(CNC(C)c3cccc(OC)c3)ccc21.
What is the InChIKey of N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is GKLZMFADFOEVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-4-32-17-25(21-8-5-9-22(14-21)27(28,29)30)24-13-19(11-12-26(24)32)16-31-18(2)20-7-6-10-23(15-20)33-3/h5-15,17-18,31H,4,16H2,1-3H3.
What are the key properties of N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine?
N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 452.52 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 21087520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).