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

C24H23FN6OS — CID 142471857

IUPAC6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCOc1cccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C24H23FN6OS/c1-32-19-5-2-6-20(12-19)33-24-30-29-23(31(24)9-3-4-18-14-26-15-28-18)10-16-13-27-22-11-17(25)7-8-21(16)22/h2,5-8,11-15,27H,3-4,9-10H2,1H3,(H,26,28)
InChIKeyIBFJVEXBVBFLNC-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.01
Rot. Bonds9

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

6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471857) has the molecular formula C24H23FN6OS and a molecular weight of 462.55 g/mol. Its IUPAC name is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471857
Molecular FormulaC24H23FN6OS
Molecular Weight462.55 g/mol
Exact Mass462.16
IUPAC Name6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCOc1cccc(Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C24H23FN6OS/c1-32-19-5-2-6-20(12-19)33-24-30-29-23(31(24)9-3-4-18-14-26-15-28-18)10-16-13-27-22-11-17(25)7-8-21(16)22/h2,5-8,11-15,27H,3-4,9-10H2,1H3,(H,26,28)
InChIKeyIBFJVEXBVBFLNC-UHFFFAOYSA-N
XLogP5.01
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801
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
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168271257
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168279197
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168280914
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168296886
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471655
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471684
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471692
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471707
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471716
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471769

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-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-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471857) is 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-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-methoxyphenyl)sulfanyl-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-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is COc1cccc(Sc2nnc(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-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is IBFJVEXBVBFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6OS/c1-32-19-5-2-6-20(12-19)33-24-30-29-23(31(24)9-3-4-18-14-26-15-28-18)10-16-13-27-22-11-17(25)7-8-21(16)22/h2,5-8,11-15,27H,3-4,9-10H2,1H3,(H,26,28).
What are the key properties of 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 462.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(3-methoxyphenyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).