4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole

C22H26ClN3S — CID 10111569

IUPAC4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
SMILESClc1cccc(SCCCCN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C22H26ClN3S/c23-18-5-3-6-19(17-18)27-16-2-1-11-25-12-14-26(15-13-25)22-8-4-7-21-20(22)9-10-24-21/h3-10,17,24H,1-2,11-16H2
InChIKeyIYUIXPNEWYBZFH-UHFFFAOYSA-N
MW399.99 g/mol
LogP5.52
Rot. Bonds7

About 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole

4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole (PubChem CID 10111569) has the molecular formula C22H26ClN3S and a molecular weight of 399.99 g/mol. Its IUPAC name is 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
PubChem CID10111569
Molecular FormulaC22H26ClN3S
Molecular Weight399.99 g/mol
Exact Mass399.15
IUPAC Name4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
SMILESClc1cccc(SCCCCN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C22H26ClN3S/c23-18-5-3-6-19(17-18)27-16-2-1-11-25-12-14-26(15-13-25)22-8-4-7-21-20(22)9-10-24-21/h3-10,17,24H,1-2,11-16H2
InChIKeyIYUIXPNEWYBZFH-UHFFFAOYSA-N
XLogP5.52
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.99
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
CID 10200617
4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
CID 10294734
4-[4-[4-(2,4-dimethylphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10156458
4-[4-[4-(2-methoxyphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10110269
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 10109963
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
2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 172837364
4-[4-[3-[(6-bromo-3-pyridinyl)oxy]propyl]piperazin-1-yl]-1H-indole;hydrochloride
CID 169091638
4-[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]piperazin-1-yl]-1H-indole;hydrochloride
CID 169091655
2-[4-(1H-indol-4-yl)piperazin-1-yl]-1-phenylethanamine
CID 18993057
hydroxy-[3-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]phenyl]azanium
CID 143933193
N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride
CID 70123294

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole (CID 10111569) is 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole is Clc1cccc(SCCCCN2CCN(c3cccc4[nH]ccc34)CC2)c1.
What is the InChIKey of 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
The InChIKey is IYUIXPNEWYBZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3S/c23-18-5-3-6-19(17-18)27-16-2-1-11-25-12-14-26(15-13-25)22-8-4-7-21-20(22)9-10-24-21/h3-10,17,24H,1-2,11-16H2.
What are the key properties of 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole has a molecular weight of 399.99 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 10111569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).