2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole

C26H29F3N2O2 — CID 134241037

IUPAC2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
SMILESC=C(C)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
InChIInChI=1S/C26H29F3N2O2/c1-16(2)31-11-9-17(10-12-31)18-5-7-22-20(13-18)21(15-26(27,28)29)25(30-22)19-6-8-23(32-3)24(14-19)33-4/h5-8,13-14,17,30H,1,9-12,15H2,2-4H3
InChIKeyWDAUTHULGPTDKF-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.67
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole

2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole (PubChem CID 134241037) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
PubChem CID134241037
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
SMILESC=C(C)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
InChIInChI=1S/C26H29F3N2O2/c1-16(2)31-11-9-17(10-12-31)18-5-7-22-20(13-18)21(15-26(27,28)29)25(30-22)19-6-8-23(32-3)24(14-19)33-4/h5-8,13-14,17,30H,1,9-12,15H2,2-4H3
InChIKeyWDAUTHULGPTDKF-UHFFFAOYSA-N
XLogP6.67
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-methylsulfonylethanone
CID 134230544
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
[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate
CID 134230944
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-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-pyrazin-2-ylethanone
CID 134230916
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
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
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
[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
CID 134231041
2-[[2-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
2-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazole
CID 155226007

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole (CID 134241037) is 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole is C=C(C)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole?
The InChIKey is WDAUTHULGPTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-16(2)31-11-9-17(10-12-31)18-5-7-22-20(13-18)21(15-26(27,28)29)25(30-22)19-6-8-23(32-3)24(14-19)33-4/h5-8,13-14,17,30H,1,9-12,15H2,2-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole?
2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole has a molecular weight of 458.52 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole is sourced from PubChem (CID 134241037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).