4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole

C20H21Cl2N3S — CID 10294734

IUPAC4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
SMILESClc1ccc(Cl)c(SCCN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C20H21Cl2N3S/c21-15-4-5-17(22)20(14-15)26-13-12-24-8-10-25(11-9-24)19-3-1-2-18-16(19)6-7-23-18/h1-7,14,23H,8-13H2
InChIKeySYIWCSZJGUEWGR-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.39
Rot. Bonds5

About 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole

4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole (PubChem CID 10294734) has the molecular formula C20H21Cl2N3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
PubChem CID10294734
Molecular FormulaC20H21Cl2N3S
Molecular Weight406.38 g/mol
Exact Mass405.08
IUPAC Name4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
SMILESClc1ccc(Cl)c(SCCN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C20H21Cl2N3S/c21-15-4-5-17(22)20(14-15)26-13-12-24-8-10-25(11-9-24)19-3-1-2-18-16(19)6-7-23-18/h1-7,14,23H,8-13H2
InChIKeySYIWCSZJGUEWGR-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-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole (CID 10294734) is 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole is Clc1ccc(Cl)c(SCCN2CCN(c3cccc4[nH]ccc34)CC2)c1.
What is the InChIKey of 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The InChIKey is SYIWCSZJGUEWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3S/c21-15-4-5-17(22)20(14-15)26-13-12-24-8-10-25(11-9-24)19-3-1-2-18-16(19)6-7-23-18/h1-7,14,23H,8-13H2.
What are the key properties of 4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
4-[4-[2-(2,5-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-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 10294734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).