2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide

C24H19F3N2OS — CID 4098362

IUPAC2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1c(F)cccc1F
InChIInChI=1S/C24H19F3N2OS/c25-17-10-8-16(9-11-17)15-31-22-14-29(21-7-2-1-4-18(21)22)13-12-28-24(30)23-19(26)5-3-6-20(23)27/h1-11,14H,12-13,15H2,(H,28,30)
InChIKeyQMWGWDOPRWPLBD-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.78
Rot. Bonds7

About 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide

2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide (PubChem CID 4098362) has the molecular formula C24H19F3N2OS and a molecular weight of 440.49 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
PubChem CID4098362
Molecular FormulaC24H19F3N2OS
Molecular Weight440.49 g/mol
Exact Mass440.12
IUPAC Name2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1c(F)cccc1F
InChIInChI=1S/C24H19F3N2OS/c25-17-10-8-16(9-11-17)15-31-22-14-29(21-7-2-1-4-18(21)22)13-12-28-24(30)23-19(26)5-3-6-20(23)27/h1-11,14H,12-13,15H2,(H,28,30)
InChIKeyQMWGWDOPRWPLBD-UHFFFAOYSA-N
XLogP5.78
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide (CID 4098362) is 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide is O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The InChIKey is QMWGWDOPRWPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2OS/c25-17-10-8-16(9-11-17)15-31-22-14-29(21-7-2-1-4-18(21)22)13-12-28-24(30)23-19(26)5-3-6-20(23)27/h1-11,14H,12-13,15H2,(H,28,30).
What are the key properties of 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide has a molecular weight of 440.49 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4098362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).