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

C27H30F3N3O5 — CID 134230944

IUPAC[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate
SMILESCNC(=O)OCC(=O)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
InChIInChI=1S/C27H30F3N3O5/c1-31-26(35)38-15-24(34)33-10-8-16(9-11-33)17-4-6-21-19(12-17)20(14-27(28,29)30)25(32-21)18-5-7-22(36-2)23(13-18)37-3/h4-7,12-13,16,32H,8-11,14-15H2,1-3H3,(H,31,35)
InChIKeyWIEJZRPQOSGCRW-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.02
Rot. Bonds7

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

[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate (PubChem CID 134230944) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate
PubChem CID134230944
Molecular FormulaC27H30F3N3O5
Molecular Weight533.55 g/mol
Exact Mass533.21
IUPAC Name[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate
SMILESCNC(=O)OCC(=O)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
InChIInChI=1S/C27H30F3N3O5/c1-31-26(35)38-15-24(34)33-10-8-16(9-11-33)17-4-6-21-19(12-17)20(14-27(28,29)30)25(32-21)18-5-7-22(36-2)23(13-18)37-3/h4-7,12-13,16,32H,8-11,14-15H2,1-3H3,(H,31,35)
InChIKeyWIEJZRPQOSGCRW-UHFFFAOYSA-N
XLogP5.02
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-(3,4-dimethoxyphenyl)-5-(1-prop-1-en-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethyl)-1H-indole
CID 134241037
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
2-[[2-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
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
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
1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone
CID 134230221

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate?
The IUPAC name of [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate (CID 134230944) is [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate.
What is the SMILES notation for [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate?
The canonical SMILES for [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate is CNC(=O)OCC(=O)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1.
What is the InChIKey of [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate?
The InChIKey is WIEJZRPQOSGCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-31-26(35)38-15-24(34)33-10-8-16(9-11-33)17-4-6-21-19(12-17)20(14-27(28,29)30)25(32-21)18-5-7-22(36-2)23(13-18)37-3/h4-7,12-13,16,32H,8-11,14-15H2,1-3H3,(H,31,35).
What are the key properties of [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate?
[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate has a molecular weight of 533.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl] N-methylcarbamate is sourced from PubChem (CID 134230944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).