2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole

C26H28N2O2S2 — CID 20932675

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C26H28N2O2S2/c1-19-8-3-4-9-22(19)18-28-20(2)26(23-10-5-6-11-24(23)28)21-13-15-27(16-14-21)32(29,30)25-12-7-17-31-25/h3-12,17,21H,13-16,18H2,1-2H3
InChIKeyXCHUOQISDALPDW-UHFFFAOYSA-N
MW464.66 g/mol
LogP5.94
Rot. Bonds5

About 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole

2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole (PubChem CID 20932675) has the molecular formula C26H28N2O2S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole
PubChem CID20932675
Molecular FormulaC26H28N2O2S2
Molecular Weight464.66 g/mol
Exact Mass464.16
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C26H28N2O2S2/c1-19-8-3-4-9-22(19)18-28-20(2)26(23-10-5-6-11-24(23)28)21-13-15-27(16-14-21)32(29,30)25-12-7-17-31-25/h3-12,17,21H,13-16,18H2,1-2H3
InChIKeyXCHUOQISDALPDW-UHFFFAOYSA-N
XLogP5.94
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
CID 20932684
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932797
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932620
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932705
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
CID 50779316
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932816
4-(1-thiophen-2-ylsulfonylpiperidin-4-yl)phenol
CID 60924806
1-(2-ethylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 113075857
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole (CID 20932675) is 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole is Cc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc21.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole?
The InChIKey is XCHUOQISDALPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S2/c1-19-8-3-4-9-22(19)18-28-20(2)26(23-10-5-6-11-24(23)28)21-13-15-27(16-14-21)32(29,30)25-12-7-17-31-25/h3-12,17,21H,13-16,18H2,1-2H3.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole?
2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole has a molecular weight of 464.66 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole is sourced from PubChem (CID 20932675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).