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

C25H26N6O — CID 142471655

IUPAC3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4ccccc4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C25H26N6O/c1-32-21-9-10-23-22(14-21)19(15-27-23)13-25-30-29-24(12-18-6-3-2-4-7-18)31(25)11-5-8-20-16-26-17-28-20/h2-4,6-7,9-10,14-17,27H,5,8,11-13H2,1H3,(H,26,28)
InChIKeySUUYYGBYRVBMCY-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.31
Rot. Bonds9

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

3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (PubChem CID 142471655) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
PubChem CID142471655
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4ccccc4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C25H26N6O/c1-32-21-9-10-23-22(14-21)19(15-27-23)13-25-30-29-24(12-18-6-3-2-4-7-18)31(25)11-5-8-20-16-26-17-28-20/h2-4,6-7,9-10,14-17,27H,5,8,11-13H2,1H3,(H,26,28)
InChIKeySUUYYGBYRVBMCY-UHFFFAOYSA-N
XLogP4.31
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (CID 142471655) is 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(Cc3nnc(Cc4ccccc4)n3CCCc3cnc[nH]3)c2c1.
What is the InChIKey of 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The InChIKey is SUUYYGBYRVBMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-32-21-9-10-23-22(14-21)19(15-27-23)13-25-30-29-24(12-18-6-3-2-4-7-18)31(25)11-5-8-20-16-26-17-28-20/h2-4,6-7,9-10,14-17,27H,5,8,11-13H2,1H3,(H,26,28).
What are the key properties of 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole has a molecular weight of 426.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is sourced from PubChem (CID 142471655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).