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

C23H20F2N6S — CID 142471873

IUPAC6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H20F2N6S/c24-16-3-6-19(7-4-16)32-23-30-29-22(31(23)9-1-2-18-13-26-14-28-18)10-15-12-27-21-11-17(25)5-8-20(15)21/h3-8,11-14,27H,1-2,9-10H2,(H,26,28)
InChIKeyIIWFQJAKMFKKFH-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.14
Rot. Bonds8

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

6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471873) has the molecular formula C23H20F2N6S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471873
Molecular FormulaC23H20F2N6S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H20F2N6S/c24-16-3-6-19(7-4-16)32-23-30-29-22(31(23)9-1-2-18-13-26-14-28-18)10-15-12-27-21-11-17(25)5-8-20(15)21/h3-8,11-14,27H,1-2,9-10H2,(H,26,28)
InChIKeyIIWFQJAKMFKKFH-UHFFFAOYSA-N
XLogP5.14
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471873) is 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is Fc1ccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is IIWFQJAKMFKKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6S/c24-16-3-6-19(7-4-16)32-23-30-29-22(31(23)9-1-2-18-13-26-14-28-18)10-15-12-27-21-11-17(25)5-8-20(15)21/h3-8,11-14,27H,1-2,9-10H2,(H,26,28).
What are the key properties of 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 450.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).