N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide

C25H23FN2OS — CID 3654564

IUPACN-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCCc1ccc(NC(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIInChI=1S/C25H23FN2OS/c1-2-18-10-12-21(13-11-18)27-25(29)17-30-24-16-28(23-9-4-3-8-22(23)24)15-19-6-5-7-20(26)14-19/h3-14,16H,2,15,17H2,1H3,(H,27,29)
InChIKeyAFOBKDLAEWBYOS-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.12
Rot. Bonds7

About N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide

N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide (PubChem CID 3654564) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
PubChem CID3654564
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC NameN-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCCc1ccc(NC(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIInChI=1S/C25H23FN2OS/c1-2-18-10-12-21(13-11-18)27-25(29)17-30-24-16-28(23-9-4-3-8-22(23)24)15-19-6-5-7-20(26)14-19/h3-14,16H,2,15,17H2,1H3,(H,27,29)
InChIKeyAFOBKDLAEWBYOS-UHFFFAOYSA-N
XLogP6.12
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
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-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide (CID 3654564) is N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide is CCc1ccc(NC(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide?
The InChIKey is AFOBKDLAEWBYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2OS/c1-2-18-10-12-21(13-11-18)27-25(29)17-30-24-16-28(23-9-4-3-8-22(23)24)15-19-6-5-7-20(26)14-19/h3-14,16H,2,15,17H2,1H3,(H,27,29).
What are the key properties of N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide?
N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide has a molecular weight of 418.54 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-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 3654564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).