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

C24H21FN2OS — CID 4135625

IUPAC2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H21FN2OS/c1-17-6-12-20(13-7-17)26-24(28)16-29-23-15-27(22-5-3-2-4-21(22)23)14-18-8-10-19(25)11-9-18/h2-13,15H,14,16H2,1H3,(H,26,28)
InChIKeyWUNWTIGHOPJEQK-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.87
Rot. Bonds6

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

2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 4135625) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID4135625
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H21FN2OS/c1-17-6-12-20(13-7-17)26-24(28)16-29-23-15-27(22-5-3-2-4-21(22)23)14-18-8-10-19(25)11-9-18/h2-13,15H,14,16H2,1H3,(H,26,28)
InChIKeyWUNWTIGHOPJEQK-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-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 4135625) is 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is WUNWTIGHOPJEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-17-6-12-20(13-7-17)26-24(28)16-29-23-15-27(22-5-3-2-4-21(22)23)14-18-8-10-19(25)11-9-18/h2-13,15H,14,16H2,1H3,(H,26,28).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[1-[(4-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-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4135625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).