1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole

C28H38N2O2S — CID 24899110

IUPAC1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole
SMILESCCCCCCCC(c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1)N1CCCCC1
InChIInChI=1S/C28H38N2O2S/c1-3-4-5-6-8-15-27(29-20-11-7-12-21-29)28-22-24-13-9-10-14-26(24)30(28)33(31,32)25-18-16-23(2)17-19-25/h9-10,13-14,16-19,22,27H,3-8,11-12,15,20-21H2,1-2H3
InChIKeyQIUADOKBZANHBI-UHFFFAOYSA-N
MW466.69 g/mol
LogP7.07
Rot. Bonds10

About 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole

1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole (PubChem CID 24899110) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole
PubChem CID24899110
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole
SMILESCCCCCCCC(c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1)N1CCCCC1
InChIInChI=1S/C28H38N2O2S/c1-3-4-5-6-8-15-27(29-20-11-7-12-21-29)28-22-24-13-9-10-14-26(24)30(28)33(31,32)25-18-16-23(2)17-19-25/h9-10,13-14,16-19,22,27H,3-8,11-12,15,20-21H2,1-2H3
InChIKeyQIUADOKBZANHBI-UHFFFAOYSA-N
XLogP7.07
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole (CID 24899110) is 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole is CCCCCCCC(c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1)N1CCCCC1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole?
The InChIKey is QIUADOKBZANHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-3-4-5-6-8-15-27(29-20-11-7-12-21-29)28-22-24-13-9-10-14-26(24)30(28)33(31,32)25-18-16-23(2)17-19-25/h9-10,13-14,16-19,22,27H,3-8,11-12,15,20-21H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole?
1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole has a molecular weight of 466.69 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-(1-piperidin-1-yloctyl)indole is sourced from PubChem (CID 24899110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).