2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole

C22H26N2O2S — CID 113086652

IUPAC2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CCC(Cc3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-16-7-9-19(10-8-16)27(25,26)24-13-11-18(12-14-24)15-21-17(2)23-22-6-4-3-5-20(21)22/h3-10,18,23H,11-15H2,1-2H3
InChIKeyGJTVJEYHTIXXSU-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.43
Rot. Bonds4

About 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole

2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole (PubChem CID 113086652) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
PubChem CID113086652
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)N2CCC(Cc3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-16-7-9-19(10-8-16)27(25,26)24-13-11-18(12-14-24)15-21-17(2)23-22-6-4-3-5-20(21)22/h3-10,18,23H,11-15H2,1-2H3
InChIKeyGJTVJEYHTIXXSU-UHFFFAOYSA-N
XLogP4.43
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.43
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]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)piperidin-4-yl]-2-methyl-1H-indole
CID 113087336
[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 113086605
2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 20867201
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
4-[(2-methyl-1H-indol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
CID 113086637
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087361
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
1-(4-methylphenyl)sulfonyl-4-(1-phenylethoxy)piperidine
CID 154721453

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole?
The IUPAC name of 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole (CID 113086652) is 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole is Cc1ccc(S(=O)(=O)N2CCC(Cc3c(C)[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole?
The InChIKey is GJTVJEYHTIXXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-16-7-9-19(10-8-16)27(25,26)24-13-11-18(12-14-24)15-21-17(2)23-22-6-4-3-5-20(21)22/h3-10,18,23H,11-15H2,1-2H3.
What are the key properties of 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole?
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole has a molecular weight of 382.53 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole is sourced from PubChem (CID 113086652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).