2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol

C22H27FN2OS — CID 13154803

IUPAC2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESCSc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIInChI=1S/C22H27FN2OS/c1-27-18-6-7-19-20(16-2-4-17(23)5-3-16)15-22(21(19)14-18)25-10-8-24(9-11-25)12-13-26/h2-7,14,20,22,26H,8-13,15H2,1H3
InChIKeyCZQKXAJZKVTBEV-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol

2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (PubChem CID 13154803) has the molecular formula C22H27FN2OS and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
PubChem CID13154803
Molecular FormulaC22H27FN2OS
Molecular Weight386.54 g/mol
Exact Mass386.18
IUPAC Name2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESCSc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1
InChIInChI=1S/C22H27FN2OS/c1-27-18-6-7-19-20(16-2-4-17(23)5-3-16)15-22(21(19)14-18)25-10-8-24(9-11-25)12-13-26/h2-7,14,20,22,26H,8-13,15H2,1H3
InChIKeyCZQKXAJZKVTBEV-UHFFFAOYSA-N
XLogP3.73
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (CID 13154803) is 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is CSc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The InChIKey is CZQKXAJZKVTBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2OS/c1-27-18-6-7-19-20(16-2-4-17(23)5-3-16)15-22(21(19)14-18)25-10-8-24(9-11-25)12-13-26/h2-7,14,20,22,26H,8-13,15H2,1H3.
What are the key properties of 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol has a molecular weight of 386.54 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)-6-methylsulfanyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 13154803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).