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

C22H26N2O3S — CID 113087361

IUPAC3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-3-27-18-8-10-19(11-9-18)28(25,26)24-14-12-17(13-15-24)22-16(2)23-21-7-5-4-6-20(21)22/h4-11,17,23H,3,12-15H2,1-2H3
InChIKeyKIPVRWRZAYAXMA-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.44
Rot. Bonds5

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

3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole (PubChem CID 113087361) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
PubChem CID113087361
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-3-27-18-8-10-19(11-9-18)28(25,26)24-14-12-17(13-15-24)22-16(2)23-21-7-5-4-6-20(21)22/h4-11,17,23H,3,12-15H2,1-2H3
InChIKeyKIPVRWRZAYAXMA-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
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

3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087336
2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 47320292
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087351
3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
CID 113086654
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
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
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
2-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 90558894
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
4-(diethoxyphosphorylmethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine
CID 141058059

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
The IUPAC name of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole (CID 113087361) is 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
The canonical SMILES for 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole is CCOc1ccc(S(=O)(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
The InChIKey is KIPVRWRZAYAXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-27-18-8-10-19(11-9-18)28(25,26)24-14-12-17(13-15-24)22-16(2)23-21-7-5-4-6-20(21)22/h4-11,17,23H,3,12-15H2,1-2H3.
What are the key properties of 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole?
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole has a molecular weight of 398.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole is sourced from PubChem (CID 113087361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).