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

C22H26N2O3S — CID 113086654

IUPAC3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-16-21(20-5-3-4-6-22(20)23-16)15-17-11-13-24(14-12-17)28(25,26)19-9-7-18(27-2)8-10-19/h3-10,17,23H,11-15H2,1-2H3
InChIKeyIKMFDGIBTVAPTK-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.13
Rot. Bonds5

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

3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole (PubChem CID 113086654) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
PubChem CID113086654
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-16-21(20-5-3-4-6-22(20)23-16)15-17-11-13-24(14-12-17)28(25,26)19-9-7-18(27-2)8-10-19/h3-10,17,23H,11-15H2,1-2H3
InChIKeyIKMFDGIBTVAPTK-UHFFFAOYSA-N
XLogP4.13
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
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
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
1-(4-methoxyphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 142200893
4-[(2-methyl-1H-indol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
CID 113086637
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole-3-carboxamide
CID 24617781
1-(4-methoxyphenyl)sulfonyl-4-(2-methylpropoxy)piperidine
CID 87024962
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-N,N-dimethylethanamine
CID 75416418
4-[(2-fluorophenoxy)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine
CID 110411604
4-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 171678470

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole (CID 113086654) is 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole is COc1ccc(S(=O)(=O)N2CCC(Cc3c(C)[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole?
The InChIKey is IKMFDGIBTVAPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-21(20-5-3-4-6-22(20)23-16)15-17-11-13-24(14-12-17)28(25,26)19-9-7-18(27-2)8-10-19/h3-10,17,23H,11-15H2,1-2H3.
What are the key properties of 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole?
3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole has a molecular weight of 398.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole is sourced from PubChem (CID 113086654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).