N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine

C36H37ClF3N3O — CID 11157858

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine
SMILESCNCCn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C36H37ClF3N3O/c1-41-20-23-43-22-19-30-33(43)17-9-18-34(30)44-24-10-21-42(25-29-15-8-16-32(35(29)37)36(38,39)40)26-31(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-19,22,31,41H,10,20-21,23-26H2,1H3
InChIKeyADLQAQINECGQAM-UHFFFAOYSA-N
MW620.16 g/mol
LogP8.64
Rot. Bonds14

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine (PubChem CID 11157858) has the molecular formula C36H37ClF3N3O and a molecular weight of 620.16 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine
PubChem CID11157858
Molecular FormulaC36H37ClF3N3O
Molecular Weight620.16 g/mol
Exact Mass619.26
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine
SMILESCNCCn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C36H37ClF3N3O/c1-41-20-23-43-22-19-30-33(43)17-9-18-34(30)44-24-10-21-42(25-29-15-8-16-32(35(29)37)36(38,39)40)26-31(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-19,22,31,41H,10,20-21,23-26H2,1H3
InChIKeyADLQAQINECGQAM-UHFFFAOYSA-N
XLogP8.64
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.16
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl){3-[(1-methyl-1H-indol-4-yl)oxy]propyl}amine
CID 11273187
[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
CID 25147499
{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)[3-(1H-indol-4-yloxy)propyl]amine
CID 25190757
[2-(3-Chloro-1H-indol-4-yloxy)-ethyl]-(4-phenyl-butyl)-amine
CID 9884480
O-Benzyl Psilocin
CID 13566983
{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl){3-[(1-methanesulfonyl-1H-indol-4-yl)oxy]propyl}amine
CID 11377209
methyl 2-{5-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]-1H-indol-3-yl}acetate
CID 25190755
{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)[3-(1H-indol-5-yloxy)propyl]amine
CID 25190756
3-[3-(4-Chroman-5-yl-piperazin-1-yl)-propyl]-1H-indole
CID 11675208
1,1,2,2-tetradeuterio-2-(4-phenylmethoxy-1H-indol-3-yl)-N,N-bis(trideuteriomethyl)ethanamine
CID 164621659
2-(1-benzylindol-4-yl)oxy-N-[(3-methylphenyl)methyl]ethanamine
CID 164614157
N-benzyl-2-(1-benzylindol-4-yl)oxyethanamine
CID 164625434

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine (CID 11157858) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine is CNCCn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine?
The InChIKey is ADLQAQINECGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF3N3O/c1-41-20-23-43-22-19-30-33(43)17-9-18-34(30)44-24-10-21-42(25-29-15-8-16-32(35(29)37)36(38,39)40)26-31(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-19,22,31,41H,10,20-21,23-26H2,1H3.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine has a molecular weight of 620.16 g/mol, XLogP of 8.64, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(methylamino)ethyl]indol-4-yl]oxypropan-1-amine is sourced from PubChem (CID 11157858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).