1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole

C46H41F3N6 — CID 142471835

IUPAC1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole
SMILESCn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c2ccccc21
InChIInChI=1S/C46H41F3N6/c1-53-31-35(41-24-11-12-25-42(41)53)26-27-43-51-52-44(30-34-15-13-22-39(29-34)46(47,48)49)55(43)28-14-23-40-32-54(33-50-40)45(36-16-5-2-6-17-36,37-18-7-3-8-19-37)38-20-9-4-10-21-38/h2-13,15-22,24-25,29,31-33H,14,23,26-28,30H2,1H3
InChIKeyMQFNFDZHXKRDCW-UHFFFAOYSA-N
MW734.87 g/mol
LogP9.83
Rot. Bonds13

About 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole

1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole (PubChem CID 142471835) has the molecular formula C46H41F3N6 and a molecular weight of 734.87 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole.

Molecular Properties

Compound Name1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole
PubChem CID142471835
Molecular FormulaC46H41F3N6
Molecular Weight734.87 g/mol
Exact Mass734.33
IUPAC Name1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole
SMILESCn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c2ccccc21
InChIInChI=1S/C46H41F3N6/c1-53-31-35(41-24-11-12-25-42(41)53)26-27-43-51-52-44(30-34-15-13-22-39(29-34)46(47,48)49)55(43)28-14-23-40-32-54(33-50-40)45(36-16-5-2-6-17-36,37-18-7-3-8-19-37)38-20-9-4-10-21-38/h2-13,15-22,24-25,29,31-33H,14,23,26-28,30H2,1H3
InChIKeyMQFNFDZHXKRDCW-UHFFFAOYSA-N
XLogP9.83
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.87
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole?
The IUPAC name of 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole (CID 142471835) is 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole.
What is the SMILES notation for 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole?
The canonical SMILES for 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole is Cn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole?
The InChIKey is MQFNFDZHXKRDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F3N6/c1-53-31-35(41-24-11-12-25-42(41)53)26-27-43-51-52-44(30-34-15-13-22-39(29-34)46(47,48)49)55(43)28-14-23-40-32-54(33-50-40)45(36-16-5-2-6-17-36,37-18-7-3-8-19-37)38-20-9-4-10-21-38/h2-13,15-22,24-25,29,31-33H,14,23,26-28,30H2,1H3.
What are the key properties of 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole?
1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole has a molecular weight of 734.87 g/mol, XLogP of 9.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[5-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]indole is sourced from PubChem (CID 142471835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).