2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide

C25H23FN2OS — CID 3654570

IUPAC2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)NCCc1ccccc1
InChIInChI=1S/C25H23FN2OS/c26-21-10-6-9-20(15-21)16-28-17-24(22-11-4-5-12-23(22)28)30-18-25(29)27-14-13-19-7-2-1-3-8-19/h1-12,15,17H,13-14,16,18H2,(H,27,29)
InChIKeyAKRNTISNCWCAQK-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.28
Rot. Bonds8

About 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 3654570) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID3654570
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)NCCc1ccccc1
InChIInChI=1S/C25H23FN2OS/c26-21-10-6-9-20(15-21)16-28-17-24(22-11-4-5-12-23(22)28)30-18-25(29)27-14-13-19-7-2-1-3-8-19/h1-12,15,17H,13-14,16,18H2,(H,27,29)
InChIKeyAKRNTISNCWCAQK-UHFFFAOYSA-N
XLogP5.28
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 3654570) is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide is O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)NCCc1ccccc1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is AKRNTISNCWCAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2OS/c26-21-10-6-9-20(15-21)16-28-17-24(22-11-4-5-12-23(22)28)30-18-25(29)27-14-13-19-7-2-1-3-8-19/h1-12,15,17H,13-14,16,18H2,(H,27,29).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3654570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).