2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C24H21FN2OS — CID 3621465

IUPAC2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1cn(Cc2ccccc2)c2ccccc12)NCc1ccc(F)cc1
InChIInChI=1S/C24H21FN2OS/c25-20-12-10-18(11-13-20)14-26-24(28)17-29-23-16-27(15-19-6-2-1-3-7-19)22-9-5-4-8-21(22)23/h1-13,16H,14-15,17H2,(H,26,28)
InChIKeyATVPPVHLHHPLCJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.24
Rot. Bonds7

About 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3621465) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3621465
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1cn(Cc2ccccc2)c2ccccc12)NCc1ccc(F)cc1
InChIInChI=1S/C24H21FN2OS/c25-20-12-10-18(11-13-20)14-26-24(28)17-29-23-16-27(15-19-6-2-1-3-7-19)22-9-5-4-8-21(22)23/h1-13,16H,14-15,17H2,(H,26,28)
InChIKeyATVPPVHLHHPLCJ-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 3621465) is 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1cn(Cc2ccccc2)c2ccccc12)NCc1ccc(F)cc1.
What is the InChIKey of 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ATVPPVHLHHPLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c25-20-12-10-18(11-13-20)14-26-24(28)17-29-23-16-27(15-19-6-2-1-3-7-19)22-9-5-4-8-21(22)23/h1-13,16H,14-15,17H2,(H,26,28).
What are the key properties of 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindol-3-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3621465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).