4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole

C20H21Cl2N3S — CID 10111972

IUPAC4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
SMILESClc1cccc(Cl)c1SCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C20H21Cl2N3S/c21-16-3-1-4-17(22)20(16)26-14-13-24-9-11-25(12-10-24)19-6-2-5-18-15(19)7-8-23-18/h1-8,23H,9-14H2
InChIKeyFQJIBVZTVIDPJF-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.39
Rot. Bonds5

About 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole

4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole (PubChem CID 10111972) has the molecular formula C20H21Cl2N3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
PubChem CID10111972
Molecular FormulaC20H21Cl2N3S
Molecular Weight406.38 g/mol
Exact Mass405.08
IUPAC Name4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
SMILESClc1cccc(Cl)c1SCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C20H21Cl2N3S/c21-16-3-1-4-17(22)20(16)26-14-13-24-9-11-25(12-10-24)19-6-2-5-18-15(19)7-8-23-18/h1-8,23H,9-14H2
InChIKeyFQJIBVZTVIDPJF-UHFFFAOYSA-N
XLogP5.39
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole (CID 10111972) is 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole is Clc1cccc(Cl)c1SCCN1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The InChIKey is FQJIBVZTVIDPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3S/c21-16-3-1-4-17(22)20(16)26-14-13-24-9-11-25(12-10-24)19-6-2-5-18-15(19)7-8-23-18/h1-8,23H,9-14H2.
What are the key properties of 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole has a molecular weight of 406.38 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 10111972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).