3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole

C24H22FNS — CID 3373567

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole
SMILESCc1ccc(C)c(CSc2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C24H22FNS/c1-17-7-8-18(2)20(13-17)16-27-24-15-26(23-6-4-3-5-22(23)24)14-19-9-11-21(25)12-10-19/h3-13,15H,14,16H2,1-2H3
InChIKeyUFBHUJUMCMOQGZ-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.74
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole

3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole (PubChem CID 3373567) has the molecular formula C24H22FNS and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole
PubChem CID3373567
Molecular FormulaC24H22FNS
Molecular Weight375.51 g/mol
Exact Mass375.15
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole
SMILESCc1ccc(C)c(CSc2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C24H22FNS/c1-17-7-8-18(2)20(13-17)16-27-24-15-26(23-6-4-3-5-22(23)24)14-19-9-11-21(25)12-10-19/h3-13,15H,14,16H2,1-2H3
InChIKeyUFBHUJUMCMOQGZ-UHFFFAOYSA-N
XLogP6.74
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole (CID 3373567) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole is Cc1ccc(C)c(CSc2cn(Cc3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole?
The InChIKey is UFBHUJUMCMOQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNS/c1-17-7-8-18(2)20(13-17)16-27-24-15-26(23-6-4-3-5-22(23)24)14-19-9-11-21(25)12-10-19/h3-13,15H,14,16H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole?
3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole has a molecular weight of 375.51 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-1-[(4-fluorophenyl)methyl]indole is sourced from PubChem (CID 3373567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).