3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole

C20H22N2O2S — CID 113087336

IUPAC3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O2S/c1-15-20(18-9-5-6-10-19(18)21-15)16-11-13-22(14-12-16)25(23,24)17-7-3-2-4-8-17/h2-10,16,21H,11-14H2,1H3
InChIKeyLUWGUJCMAIQEAN-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.04
Rot. Bonds3

About 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole

3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole (PubChem CID 113087336) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
PubChem CID113087336
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O2S/c1-15-20(18-9-5-6-10-19(18)21-15)16-11-13-22(14-12-16)25(23,24)17-7-3-2-4-8-17/h2-10,16,21H,11-14H2,1H3
InChIKeyLUWGUJCMAIQEAN-UHFFFAOYSA-N
XLogP4.04
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 47320292
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087361
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087351
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 60552262
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
cyclobutyl-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087328
3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
CID 113086654
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole-3-carboxamide
CID 24617781
3-[1-(benzenesulfonyl)pyrrolidin-3-yl]-1H-indole
CID 110711055
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
2-(2-fluorophenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087318

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
The IUPAC name of 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole (CID 113087336) is 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
The canonical SMILES for 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
The InChIKey is LUWGUJCMAIQEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-20(18-9-5-6-10-19(18)21-15)16-11-13-22(14-12-16)25(23,24)17-7-3-2-4-8-17/h2-10,16,21H,11-14H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole?
3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole has a molecular weight of 354.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole is sourced from PubChem (CID 113087336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).