2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid

C35H32ClF3N2O3 — CID 25147499

IUPAC2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43)
InChIKeyRHWNXOWPCIQOAH-UHFFFAOYSA-N
MW621.10 g/mol
LogP8.50
Rot. Bonds13

About 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid

2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid (PubChem CID 25147499) has the molecular formula C35H32ClF3N2O3 and a molecular weight of 621.10 g/mol. Its IUPAC name is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid
PubChem CID25147499
Molecular FormulaC35H32ClF3N2O3
Molecular Weight621.10 g/mol
Exact Mass620.21
IUPAC Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43)
InChIKeyRHWNXOWPCIQOAH-UHFFFAOYSA-N
XLogP8.50
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.10
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid with MolForge

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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
{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)[3-(1H-indol-4-yloxy)propyl]amine
CID 25190757
{[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
[1-[(2-Chlorophenyl)methyl]-3-(6-methoxypyridin-3-yl)-6-(trifluoromethoxy)indol-2-yl]methanol
CID 118971371
(Z)-4-[1-[(2-chloro-3-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 49863584
ethyl (Z)-4-[1-[(2-chlorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 49863896
2-[1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]indol-4-yl]oxyacetic acid
CID 137645584
US10954193, Example 135
CID 117929395
ethyl (Z)-4-[1-[(2-chloro-3-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 49863909
ethyl (Z)-4-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 49863910

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid (CID 25147499) is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid is O=C(O)Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21.
What is the InChIKey of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid?
The InChIKey is RHWNXOWPCIQOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43).
What are the key properties of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid?
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid has a molecular weight of 621.10 g/mol, XLogP of 8.50, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 25147499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).