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

C40H42Cl3FN6S2 — CID 162240147

IUPAC4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
SMILESClc1cccc(Cl)c1SCCN1CCN(c2cccc3[nH]ccc23)CC1.Fc1ccc(SCCN2CCN(c3cccc4[nH]ccc34)CC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3S.C20H21ClFN3S/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;21-17-14-15(22)4-5-20(17)26-13-12-24-8-10-25(11-9-24)19-3-1-2-18-16(19)6-7-23-18/h1-8,23H,9-14H2;1-7,14,23H,8-13H2
InChIKeyZWPAGAMKRSICCT-UHFFFAOYSA-N
MW796.31 g/mol
LogP10.26
Rot. Bonds10

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

4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole (PubChem CID 162240147) has the molecular formula C40H42Cl3FN6S2 and a molecular weight of 796.31 g/mol. Its IUPAC name is 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
PubChem CID162240147
Molecular FormulaC40H42Cl3FN6S2
Molecular Weight796.31 g/mol
Exact Mass794.20
IUPAC Name4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
SMILESClc1cccc(Cl)c1SCCN1CCN(c2cccc3[nH]ccc23)CC1.Fc1ccc(SCCN2CCN(c3cccc4[nH]ccc34)CC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3S.C20H21ClFN3S/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;21-17-14-15(22)4-5-20(17)26-13-12-24-8-10-25(11-9-24)19-3-1-2-18-16(19)6-7-23-18/h1-8,23H,9-14H2;1-7,14,23H,8-13H2
InChIKeyZWPAGAMKRSICCT-UHFFFAOYSA-N
XLogP10.26
TPSA44.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.31
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole (CID 162240147) is 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole is Clc1cccc(Cl)c1SCCN1CCN(c2cccc3[nH]ccc23)CC1.Fc1ccc(SCCN2CCN(c3cccc4[nH]ccc34)CC2)c(Cl)c1.
What is the InChIKey of 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
The InChIKey is ZWPAGAMKRSICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3S.C20H21ClFN3S/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;21-17-14-15(22)4-5-20(17)26-13-12-24-8-10-25(11-9-24)19-3-1-2-18-16(19)6-7-23-18/h1-8,23H,9-14H2;1-7,14,23H,8-13H2.
What are the key properties of 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole?
4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole has a molecular weight of 796.31 g/mol, XLogP of 10.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole;4-[4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 162240147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).