N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide

C24H20F2N2OS — CID 4118281

IUPACN-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1c(F)cccc1F
InChIInChI=1S/C24H20F2N2OS/c25-19-10-6-11-20(26)23(19)24(29)27-13-14-28-15-22(18-9-4-5-12-21(18)28)30-16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2,(H,27,29)
InChIKeyVLXMPJFBSFCFJB-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.64
Rot. Bonds7

About N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide

N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide (PubChem CID 4118281) has the molecular formula C24H20F2N2OS and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide
PubChem CID4118281
Molecular FormulaC24H20F2N2OS
Molecular Weight422.50 g/mol
Exact Mass422.13
IUPAC NameN-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1c(F)cccc1F
InChIInChI=1S/C24H20F2N2OS/c25-19-10-6-11-20(26)23(19)24(29)27-13-14-28-15-22(18-9-4-5-12-21(18)28)30-16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2,(H,27,29)
InChIKeyVLXMPJFBSFCFJB-UHFFFAOYSA-N
XLogP5.64
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide (CID 4118281) is N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide is O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1c(F)cccc1F.
What is the InChIKey of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide?
The InChIKey is VLXMPJFBSFCFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2OS/c25-19-10-6-11-20(26)23(19)24(29)27-13-14-28-15-22(18-9-4-5-12-21(18)28)30-16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2,(H,27,29).
What are the key properties of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide?
N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide has a molecular weight of 422.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 4118281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).