4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole

C24H31N3S — CID 10200617

IUPAC4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
SMILESCc1cccc(C)c1SCCCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C24H31N3S/c1-19-7-5-8-20(2)24(19)28-18-4-3-13-26-14-16-27(17-15-26)23-10-6-9-22-21(23)11-12-25-22/h5-12,25H,3-4,13-18H2,1-2H3
InChIKeyRFWUXEPCRQNOJI-UHFFFAOYSA-N
MW393.60 g/mol
LogP5.48
Rot. Bonds7

About 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole

4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole (PubChem CID 10200617) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
PubChem CID10200617
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Name4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
SMILESCc1cccc(C)c1SCCCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C24H31N3S/c1-19-7-5-8-20(2)24(19)28-18-4-3-13-26-14-16-27(17-15-26)23-10-6-9-22-21(23)11-12-25-22/h5-12,25H,3-4,13-18H2,1-2H3
InChIKeyRFWUXEPCRQNOJI-UHFFFAOYSA-N
XLogP5.48
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 55.48
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-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
CID 10111569
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
4-[4-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazin-1-yl]-1H-indole
CID 10294734
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
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 10109963
2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 172837364
4-(4-methyl-1,4-diazepan-1-yl)-1H-indole
CID 102049749
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
1-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-one
CID 139990891
2-[4-(1H-indol-4-yl)piperazin-1-yl]-1-phenylethanamine
CID 18993057
4-[4-[3-[(6-bromo-3-pyridinyl)oxy]propyl]piperazin-1-yl]-1H-indole;hydrochloride
CID 169091638

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole (CID 10200617) is 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole is Cc1cccc(C)c1SCCCCN1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
The InChIKey is RFWUXEPCRQNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c1-19-7-5-8-20(2)24(19)28-18-4-3-13-26-14-16-27(17-15-26)23-10-6-9-22-21(23)11-12-25-22/h5-12,25H,3-4,13-18H2,1-2H3.
What are the key properties of 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole?
4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole has a molecular weight of 393.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 10200617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).