1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone

C25H27F3N2O4 — CID 134240918

IUPAC1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(C)=O)CC4)cc3c2C(O)C(F)(F)F)cc1OC
InChIInChI=1S/C25H27F3N2O4/c1-14(31)30-10-8-15(9-11-30)16-4-6-19-18(12-16)22(24(32)25(26,27)28)23(29-19)17-5-7-20(33-2)21(13-17)34-3/h4-7,12-13,15,24,29,32H,8-11H2,1-3H3
InChIKeyIOJRLGPYLUFEIL-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.17
Rot. Bonds5

About 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone

1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 134240918) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone
PubChem CID134240918
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(C(C)=O)CC4)cc3c2C(O)C(F)(F)F)cc1OC
InChIInChI=1S/C25H27F3N2O4/c1-14(31)30-10-8-15(9-11-30)16-4-6-19-18(12-16)22(24(32)25(26,27)28)23(29-19)17-5-7-20(33-2)21(13-17)34-3/h4-7,12-13,15,24,29,32H,8-11H2,1-3H3
InChIKeyIOJRLGPYLUFEIL-UHFFFAOYSA-N
XLogP5.17
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one
CID 134230298
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-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone
CID 134230510
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
CID 134230544
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate
CID 158299569
2-[[2-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine
CID 134231010
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone
CID 134230349
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
[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate
CID 134230944

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 134240918) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(C)=O)CC4)cc3c2C(O)C(F)(F)F)cc1OC.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is IOJRLGPYLUFEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-14(31)30-10-8-15(9-11-30)16-4-6-19-18(12-16)22(24(32)25(26,27)28)23(29-19)17-5-7-20(33-2)21(13-17)34-3/h4-7,12-13,15,24,29,32H,8-11H2,1-3H3.
What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 476.50 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134240918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).