2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C25H23FN4OS — CID 50822721

IUPAC2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H23FN4OS/c26-18-6-5-7-19(16-18)32-25-21(20-8-1-2-9-22(20)28-25)17-24(31)30-14-12-29(13-15-30)23-10-3-4-11-27-23/h1-11,16,28H,12-15,17H2
InChIKeyXIJFFCUQEJONEN-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.74
Rot. Bonds5

About 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 50822721) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID50822721
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H23FN4OS/c26-18-6-5-7-19(16-18)32-25-21(20-8-1-2-9-22(20)28-25)17-24(31)30-14-12-29(13-15-30)23-10-3-4-11-27-23/h1-11,16,28H,12-15,17H2
InChIKeyXIJFFCUQEJONEN-UHFFFAOYSA-N
XLogP4.74
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 46379032
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
CID 46379071
ethyl (3R)-1-[2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetyl]piperidine-3-carboxylate
CID 92880499
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55506676
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 12746862
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 110772125
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333134
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333135
1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone
CID 46379048
4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinolin-2-one
CID 18104771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 50822721) is 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XIJFFCUQEJONEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c26-18-6-5-7-19(16-18)32-25-21(20-8-1-2-9-22(20)28-25)17-24(31)30-14-12-29(13-15-30)23-10-3-4-11-27-23/h1-11,16,28H,12-15,17H2.
What are the key properties of 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 446.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 50822721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).