1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone

C26H29F3N2O5S — CID 134230544

IUPAC1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CS(C)(=O)=O)CC4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C26H29F3N2O5S/c1-35-22-7-5-18(13-23(22)36-2)25-20(14-26(27,28)29)19-12-17(4-6-21(19)30-25)16-8-10-31(11-9-16)24(32)15-37(3,33)34/h4-7,12-13,16,30H,8-11,14-15H2,1-3H3
InChIKeyUFTAMDKBIAGYKB-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.71
Rot. Bonds7

About 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone

1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone (PubChem CID 134230544) has the molecular formula C26H29F3N2O5S and a molecular weight of 538.59 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
PubChem CID134230544
Molecular FormulaC26H29F3N2O5S
Molecular Weight538.59 g/mol
Exact Mass538.17
IUPAC Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CS(C)(=O)=O)CC4)cc3c2CC(F)(F)F)cc1OC
InChIInChI=1S/C26H29F3N2O5S/c1-35-22-7-5-18(13-23(22)36-2)25-20(14-26(27,28)29)19-12-17(4-6-21(19)30-25)16-8-10-31(11-9-16)24(32)15-37(3,33)34/h4-7,12-13,16,30H,8-11,14-15H2,1-3H3
InChIKeyUFTAMDKBIAGYKB-UHFFFAOYSA-N
XLogP4.71
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
CID 134241037
[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate
CID 134230944
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyrazin-2-ylethanone
CID 134230916
2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 134231018
1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 134230750
1-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethanone
CID 134230178
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide
CID 134241038
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134240918
2-[[2-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone;2,2,2-trifluoroacetic acid
CID 134231025
[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
CID 134231041

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone (CID 134230544) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CS(C)(=O)=O)CC4)cc3c2CC(F)(F)F)cc1OC.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is UFTAMDKBIAGYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O5S/c1-35-22-7-5-18(13-23(22)36-2)25-20(14-26(27,28)29)19-12-17(4-6-21(19)30-25)16-8-10-31(11-9-16)24(32)15-37(3,33)34/h4-7,12-13,16,30H,8-11,14-15H2,1-3H3.
What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone?
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 538.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 134230544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).