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

C24H22FN5OS — CID 46379032

IUPAC2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(Sc2ccc(F)cc2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22FN5OS/c25-17-6-8-18(9-7-17)32-23-20(19-4-1-2-5-21(19)28-23)16-22(31)29-12-14-30(15-13-29)24-26-10-3-11-27-24/h1-11,28H,12-16H2
InChIKeyMRKPTEGSLHCQKW-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.14
Rot. Bonds5

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

2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 46379032) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID46379032
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(Sc2ccc(F)cc2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22FN5OS/c25-17-6-8-18(9-7-17)32-23-20(19-4-1-2-5-21(19)28-23)16-22(31)29-12-14-30(15-13-29)24-26-10-3-11-27-24/h1-11,28H,12-16H2
InChIKeyMRKPTEGSLHCQKW-UHFFFAOYSA-N
XLogP4.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 50822721
2-(2-phenylsulfanyl-1H-indol-3-yl)-1-piperidin-1-ylethanone
CID 46379071
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
1-(4-benzylpiperazin-1-yl)-2-[2-(2-fluorophenyl)sulfanyl-1H-indol-3-yl]ethanone
CID 46379048
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
(2-methyl-1H-indol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737234
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 46379032) is 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cc1c(Sc2ccc(F)cc2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is MRKPTEGSLHCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS/c25-17-6-8-18(9-7-17)32-23-20(19-4-1-2-5-21(19)28-23)16-22(31)29-12-14-30(15-13-29)24-26-10-3-11-27-24/h1-11,28H,12-16H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 447.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanyl-1H-indol-3-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46379032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).