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

C25H25FN6S — CID 142471709

IUPAC6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25FN6S/c1-17-4-2-5-18(10-17)15-33-25-31-30-24(32(25)9-3-6-21-14-27-16-29-21)11-19-13-28-23-12-20(26)7-8-22(19)23/h2,4-5,7-8,10,12-14,16,28H,3,6,9,11,15H2,1H3,(H,27,29)
InChIKeyDFMIYIGMTZUMHD-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.45
Rot. Bonds9

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

6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471709) has the molecular formula C25H25FN6S and a molecular weight of 460.58 g/mol. Its IUPAC name is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471709
Molecular FormulaC25H25FN6S
Molecular Weight460.58 g/mol
Exact Mass460.18
IUPAC Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25FN6S/c1-17-4-2-5-18(10-17)15-33-25-31-30-24(32(25)9-3-6-21-14-27-16-29-21)11-19-13-28-23-12-20(26)7-8-22(19)23/h2,4-5,7-8,10,12-14,16,28H,3,6,9,11,15H2,1H3,(H,27,29)
InChIKeyDFMIYIGMTZUMHD-UHFFFAOYSA-N
XLogP5.45
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471709) is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is Cc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is DFMIYIGMTZUMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6S/c1-17-4-2-5-18(10-17)15-33-25-31-30-24(32(25)9-3-6-21-14-27-16-29-21)11-19-13-28-23-12-20(26)7-8-22(19)23/h2,4-5,7-8,10,12-14,16,28H,3,6,9,11,15H2,1H3,(H,27,29).
What are the key properties of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 460.58 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).