3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole

C26H25F3N6O — CID 142471801

IUPAC3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4cccc(C(F)(F)F)c4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C26H25F3N6O/c1-36-21-7-8-23-22(13-21)18(14-31-23)12-25-34-33-24(35(25)9-3-6-20-15-30-16-32-20)11-17-4-2-5-19(10-17)26(27,28)29/h2,4-5,7-8,10,13-16,31H,3,6,9,11-12H2,1H3,(H,30,32)
InChIKeyFWYGJAUWVCVBHP-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.32
Rot. Bonds9

About 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (PubChem CID 142471801) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
PubChem CID142471801
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4cccc(C(F)(F)F)c4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C26H25F3N6O/c1-36-21-7-8-23-22(13-21)18(14-31-23)12-25-34-33-24(35(25)9-3-6-20-15-30-16-32-20)11-17-4-2-5-19(10-17)26(27,28)29/h2,4-5,7-8,10,13-16,31H,3,6,9,11-12H2,1H3,(H,30,32)
InChIKeyFWYGJAUWVCVBHP-UHFFFAOYSA-N
XLogP5.32
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (CID 142471801) is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(Cc3nnc(Cc4cccc(C(F)(F)F)c4)n3CCCc3cnc[nH]3)c2c1.
What is the InChIKey of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The InChIKey is FWYGJAUWVCVBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-36-21-7-8-23-22(13-21)18(14-31-23)12-25-34-33-24(35(25)9-3-6-20-15-30-16-32-20)11-17-4-2-5-19(10-17)26(27,28)29/h2,4-5,7-8,10,13-16,31H,3,6,9,11-12H2,1H3,(H,30,32).
What are the key properties of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole has a molecular weight of 494.52 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is sourced from PubChem (CID 142471801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).