methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate

C36H34ClF3N2O3 — CID 25190755

IUPACmethyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C36H34ClF3N2O3/c1-44-34(43)20-28-22-41-33-17-16-29(21-30(28)33)45-19-9-18-42(23-27-14-8-15-32(35(27)37)36(38,39)40)24-31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-8,10-17,21-22,31,41H,9,18-20,23-24H2,1H3
InChIKeyQCPMSPLCIPCOOQ-UHFFFAOYSA-N
MW635.13 g/mol
LogP8.66
Rot. Bonds13

About methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate

methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate (PubChem CID 25190755) has the molecular formula C36H34ClF3N2O3 and a molecular weight of 635.13 g/mol. Its IUPAC name is methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate
PubChem CID25190755
Molecular FormulaC36H34ClF3N2O3
Molecular Weight635.13 g/mol
Exact Mass634.22
IUPAC Namemethyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C36H34ClF3N2O3/c1-44-34(43)20-28-22-41-33-17-16-29(21-30(28)33)45-19-9-18-42(23-27-14-8-15-32(35(27)37)36(38,39)40)24-31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-8,10-17,21-22,31,41H,9,18-20,23-24H2,1H3
InChIKeyQCPMSPLCIPCOOQ-UHFFFAOYSA-N
XLogP8.66
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.13
LogP ≤ 58.66
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate (CID 25190755) is methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate?
The InChIKey is QCPMSPLCIPCOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF3N2O3/c1-44-34(43)20-28-22-41-33-17-16-29(21-30(28)33)45-19-9-18-42(23-27-14-8-15-32(35(27)37)36(38,39)40)24-31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-8,10-17,21-22,31,41H,9,18-20,23-24H2,1H3.
What are the key properties of methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate?
methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate has a molecular weight of 635.13 g/mol, XLogP of 8.66, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1H-indol-3-yl]acetate is sourced from PubChem (CID 25190755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).