N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide

C26H25FN2OS — CID 5003028

IUPACN-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide
SMILESCc1ccc(C)c(CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C26H25FN2OS/c1-18-7-8-19(2)21(15-18)17-31-25-16-29(24-6-4-3-5-23(24)25)14-13-28-26(30)20-9-11-22(27)12-10-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30)
InChIKeyRCXMYCLONLLVBJ-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.12
Rot. Bonds7

About N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide

N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 5003028) has the molecular formula C26H25FN2OS and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide
PubChem CID5003028
Molecular FormulaC26H25FN2OS
Molecular Weight432.56 g/mol
Exact Mass432.17
IUPAC NameN-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide
SMILESCc1ccc(C)c(CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C26H25FN2OS/c1-18-7-8-19(2)21(15-18)17-31-25-16-29(24-6-4-3-5-23(24)25)14-13-28-26(30)20-9-11-22(27)12-10-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30)
InChIKeyRCXMYCLONLLVBJ-UHFFFAOYSA-N
XLogP6.12
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide (CID 5003028) is N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide is Cc1ccc(C)c(CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is RCXMYCLONLLVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2OS/c1-18-7-8-19(2)21(15-18)17-31-25-16-29(24-6-4-3-5-23(24)25)14-13-28-26(30)20-9-11-22(27)12-10-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide?
N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide has a molecular weight of 432.56 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 5003028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).