3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole

C22H26N2O3S — CID 113087165

IUPAC3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1C
InChIInChI=1S/C22H26N2O3S/c1-15-13-22(16(2)12-21(15)27-3)28(25,26)24-10-8-17(9-11-24)19-14-23-20-7-5-4-6-18(19)20/h4-7,12-14,17,23H,8-11H2,1-3H3
InChIKeySZNUBWGPBUGIBX-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.36
Rot. Bonds4

About 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole

3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole (PubChem CID 113087165) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole
PubChem CID113087165
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1C
InChIInChI=1S/C22H26N2O3S/c1-15-13-22(16(2)12-21(15)27-3)28(25,26)24-10-8-17(9-11-24)19-14-23-20-7-5-4-6-18(19)20/h4-7,12-14,17,23H,8-11H2,1-3H3
InChIKeySZNUBWGPBUGIBX-UHFFFAOYSA-N
XLogP4.36
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257
5-methoxy-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087583
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
[4-(1H-indol-3-yl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 84559095
5-methoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087575
3-[1-(benzenesulfonyl)pyrrolidin-3-yl]-1H-indole
CID 110711055
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582
N-[[4-(1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]ethanamine
CID 144855051
3-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-1H-indole
CID 113087788
trans-methyl (1R,2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylcyclohexane-1-carboxylate
CID 97352587
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
3-[1-(2-methylphenyl)piperidin-4-yl]-1H-indole
CID 91802123

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole?
The IUPAC name of 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole (CID 113087165) is 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole?
The canonical SMILES for 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole is COc1cc(C)c(S(=O)(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1C.
What is the InChIKey of 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole?
The InChIKey is SZNUBWGPBUGIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15-13-22(16(2)12-21(15)27-3)28(25,26)24-10-8-17(9-11-24)19-14-23-20-7-5-4-6-18(19)20/h4-7,12-14,17,23H,8-11H2,1-3H3.
What are the key properties of 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole?
3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole has a molecular weight of 398.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1H-indole is sourced from PubChem (CID 113087165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).