3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole

C24H23FN6 — CID 142471665

IUPAC3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESFc1ccc2c(Cc3nnc(Cc4ccccc4)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C24H23FN6/c25-19-8-9-21-18(14-27-22(21)13-19)12-24-30-29-23(11-17-5-2-1-3-6-17)31(24)10-4-7-20-15-26-16-28-20/h1-3,5-6,8-9,13-16,27H,4,7,10-12H2,(H,26,28)
InChIKeyGYNFPVIKWHESNR-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.44
Rot. Bonds8

About 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole

3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (PubChem CID 142471665) has the molecular formula C24H23FN6 and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
PubChem CID142471665
Molecular FormulaC24H23FN6
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESFc1ccc2c(Cc3nnc(Cc4ccccc4)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C24H23FN6/c25-19-8-9-21-18(14-27-22(21)13-19)12-24-30-29-23(11-17-5-2-1-3-6-17)31(24)10-4-7-20-15-26-16-28-20/h1-3,5-6,8-9,13-16,27H,4,7,10-12H2,(H,26,28)
InChIKeyGYNFPVIKWHESNR-UHFFFAOYSA-N
XLogP4.44
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-6-fluoro-1H-indole?
The IUPAC name of 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (CID 142471665) is 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-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]-6-fluoro-1H-indole?
The canonical SMILES for 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole is Fc1ccc2c(Cc3nnc(Cc4ccccc4)n3CCCc3cnc[nH]3)c[nH]c2c1.
What is the InChIKey of 3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The InChIKey is GYNFPVIKWHESNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6/c25-19-8-9-21-18(14-27-22(21)13-19)12-24-30-29-23(11-17-5-2-1-3-6-17)31(24)10-4-7-20-15-26-16-28-20/h1-3,5-6,8-9,13-16,27H,4,7,10-12H2,(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]-6-fluoro-1H-indole?
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole has a molecular weight of 414.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]-6-fluoro-1H-indole is sourced from PubChem (CID 142471665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).