N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide

C24H21FN2OS — CID 4102526

IUPACN-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide
SMILESO=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1ccccc1F
InChIInChI=1S/C24H21FN2OS/c25-21-12-6-4-10-19(21)24(28)26-14-15-27-16-23(20-11-5-7-13-22(20)27)29-17-18-8-2-1-3-9-18/h1-13,16H,14-15,17H2,(H,26,28)
InChIKeyKOCCAIYFBQGMEN-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.50
Rot. Bonds7

About N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide

N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide (PubChem CID 4102526) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide
PubChem CID4102526
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC NameN-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide
SMILESO=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1ccccc1F
InChIInChI=1S/C24H21FN2OS/c25-21-12-6-4-10-19(21)24(28)26-14-15-27-16-23(20-11-5-7-13-22(20)27)29-17-18-8-2-1-3-9-18/h1-13,16H,14-15,17H2,(H,26,28)
InChIKeyKOCCAIYFBQGMEN-UHFFFAOYSA-N
XLogP5.50
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide (CID 4102526) is N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide is O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1ccccc1F.
What is the InChIKey of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide?
The InChIKey is KOCCAIYFBQGMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c25-21-12-6-4-10-19(21)24(28)26-14-15-27-16-23(20-11-5-7-13-22(20)27)29-17-18-8-2-1-3-9-18/h1-13,16H,14-15,17H2,(H,26,28).
What are the key properties of N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide?
N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-fluorobenzamide has a molecular weight of 404.51 g/mol, XLogP of 5.50, 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-fluorobenzamide is sourced from PubChem (CID 4102526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).