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

C24H23FN6 — CID 142471929

IUPAC3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H23FN6/c25-19-9-7-17(8-10-19)12-23-29-30-24(31(23)11-3-4-20-15-26-16-28-20)13-18-14-27-22-6-2-1-5-21(18)22/h1-2,5-10,14-16,27H,3-4,11-13H2,(H,26,28)
InChIKeyLMHKCNROBSSABU-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.44
Rot. Bonds8

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

3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471929) has the molecular formula C24H23FN6 and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471929
Molecular FormulaC24H23FN6
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H23FN6/c25-19-9-7-17(8-10-19)12-23-29-30-24(31(23)11-3-4-20-15-26-16-28-20)13-18-14-27-22-6-2-1-5-21(18)22/h1-2,5-10,14-16,27H,3-4,11-13H2,(H,26,28)
InChIKeyLMHKCNROBSSABU-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-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471929) is 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is Fc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is LMHKCNROBSSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6/c25-19-9-7-17(8-10-19)12-23-29-30-24(31(23)11-3-4-20-15-26-16-28-20)13-18-14-27-22-6-2-1-5-21(18)22/h1-2,5-10,14-16,27H,3-4,11-13H2,(H,26,28).
What are the key properties of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-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-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).