N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine

C33H30ClF3N2O — CID 25190757

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc3[nH]ccc23)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C33H30ClF3N2O/c34-32-26(14-7-15-29(32)33(35,36)37)22-39(20-9-21-40-31-17-8-16-30-27(31)18-19-38-30)23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-19,28,38H,9,20-23H2
InChIKeyFSENUVJQKQCYBD-UHFFFAOYSA-N
MW563.06 g/mol
LogP8.94
Rot. Bonds11

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine (PubChem CID 25190757) has the molecular formula C33H30ClF3N2O and a molecular weight of 563.06 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine
PubChem CID25190757
Molecular FormulaC33H30ClF3N2O
Molecular Weight563.06 g/mol
Exact Mass562.20
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc3[nH]ccc23)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C33H30ClF3N2O/c34-32-26(14-7-15-29(32)33(35,36)37)22-39(20-9-21-40-31-17-8-16-30-27(31)18-19-38-30)23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-19,28,38H,9,20-23H2
InChIKeyFSENUVJQKQCYBD-UHFFFAOYSA-N
XLogP8.94
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(phenylmethoxy)-1H-indole
CID 88465
Benzyl-[2-(1H-indol-4-yloxy)-ethyl]-amine
CID 9838216
{[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-(1H-Indol-4-yloxy)-ethyl]-(4-phenyl-butyl)-amine
CID 9861435
[2-(3-Chloro-1H-indol-4-yloxy)-ethyl]-(4-phenyl-butyl)-amine
CID 9884480
4-[3-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-propoxy]-1H-indole
CID 10179651
4-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-ethoxy]-1H-indole
CID 10222267
1H-4-indolyl 3-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl ether
CID 10222461
4-{2-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]oct-2-en-8-yl]-ethoxy}-1H-indole
CID 10295207
4-{3-[3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]oct-2-en-8-yl]-propoxy}-1H-indole
CID 10296101
5-fluoro-3-[1-[2-(4-fluoro-2-phenylphenoxy)ethyl]piperidin-4-yl]-1H-indole
CID 155517162

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine (CID 25190757) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine is FC(F)(F)c1cccc(CN(CCCOc2cccc3[nH]ccc23)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine?
The InChIKey is FSENUVJQKQCYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N2O/c34-32-26(14-7-15-29(32)33(35,36)37)22-39(20-9-21-40-31-17-8-16-30-27(31)18-19-38-30)23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-19,28,38H,9,20-23H2.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine has a molecular weight of 563.06 g/mol, XLogP of 8.94, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1H-indol-4-yloxy)propan-1-amine is sourced from PubChem (CID 25190757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).