2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone

C21H21ClFN3O — CID 2016666

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C21H21ClFN3O/c1-14-2-3-15(22)10-20(14)26-8-6-25(7-9-26)13-21(27)18-12-24-19-5-4-16(23)11-17(18)19/h2-5,10-12,24H,6-9,13H2,1H3
InChIKeyHITUPGPATWLBFM-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.27
Rot. Bonds4

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone (PubChem CID 2016666) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone
PubChem CID2016666
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C21H21ClFN3O/c1-14-2-3-15(22)10-20(14)26-8-6-25(7-9-26)13-21(27)18-12-24-19-5-4-16(23)11-17(18)19/h2-5,10-12,24H,6-9,13H2,1H3
InChIKeyHITUPGPATWLBFM-UHFFFAOYSA-N
XLogP4.27
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone (CID 2016666) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone is Cc1ccc(Cl)cc1N1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
The InChIKey is HITUPGPATWLBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-14-2-3-15(22)10-20(14)26-8-6-25(7-9-26)13-21(27)18-12-24-19-5-4-16(23)11-17(18)19/h2-5,10-12,24H,6-9,13H2,1H3.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone has a molecular weight of 385.87 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-(5-fluoro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 2016666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).