2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide

C24H21FN2OS — CID 3298866

IUPAC2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIInChI=1S/C24H21FN2OS/c1-17-9-11-20(12-10-17)26-24(28)16-29-23-15-27(22-8-3-2-7-21(22)23)14-18-5-4-6-19(25)13-18/h2-13,15H,14,16H2,1H3,(H,26,28)
InChIKeyZYYRHECQHHRAKI-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.87
Rot. Bonds6

About 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 3298866) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID3298866
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIInChI=1S/C24H21FN2OS/c1-17-9-11-20(12-10-17)26-24(28)16-29-23-15-27(22-8-3-2-7-21(22)23)14-18-5-4-6-19(25)13-18/h2-13,15H,14,16H2,1H3,(H,26,28)
InChIKeyZYYRHECQHHRAKI-UHFFFAOYSA-N
XLogP5.87
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 3298866) is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)cc1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is ZYYRHECQHHRAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-17-9-11-20(12-10-17)26-24(28)16-29-23-15-27(22-8-3-2-7-21(22)23)14-18-5-4-6-19(25)13-18/h2-13,15H,14,16H2,1H3,(H,26,28).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3298866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).