[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate

C26H30BrF3N2O3 — CID 166116025

IUPAC[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(C)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C26H30BrF3N2O3/c1-15-9-20(23(31-12-15)16(2)34-6)24-21(11-25(4,5)14-35-17(3)33)19-10-18(27)7-8-22(19)32(24)13-26(28,29)30/h7-10,12,16H,11,13-14H2,1-6H3/t16-/m0/s1
InChIKeyBPOPDPBKOZRJQY-INIZCTEOSA-N
MW555.44 g/mol
LogP7.18
Rot. Bonds8

About [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166116025) has the molecular formula C26H30BrF3N2O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166116025
Molecular FormulaC26H30BrF3N2O3
Molecular Weight555.44 g/mol
Exact Mass554.14
IUPAC Name[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(C)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C26H30BrF3N2O3/c1-15-9-20(23(31-12-15)16(2)34-6)24-21(11-25(4,5)14-35-17(3)33)19-10-18(27)7-8-22(19)32(24)13-26(28,29)30/h7-10,12,16H,11,13-14H2,1-6H3/t16-/m0/s1
InChIKeyBPOPDPBKOZRJQY-INIZCTEOSA-N
XLogP7.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate with MolForge

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Related Compounds

1-Methyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
CID 53385197
1-Benzyl-3-[2-(pyridin-2-ylmethoxy)ethyl]indole;2,2,2-trifluoroacetic acid
CID 53385199
8-Bromo-2-(4-fluorophenyl)-3-(methoxymethyl)indolizine
CID 90875594
[5-Bromo-2-[hydroxy-[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-1-yl] thiohypoiodite
CID 145253634
6-Bromo-1-[4-(3-fluoro-2-pyridinyl)phenyl]-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 151540979
3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156312345
3-[5-Bromo-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156312346
4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylic acid
CID 156312392
4-[5-[5-Bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid
CID 156312395
benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 156679010
[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane
CID 156679015
benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 156679036

Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166116025) is [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is CO[C@@H](C)c1ncc(C)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F.
What is the InChIKey of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is BPOPDPBKOZRJQY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30BrF3N2O3/c1-15-9-20(23(31-12-15)16(2)34-6)24-21(11-25(4,5)14-35-17(3)33)19-10-18(27)7-8-22(19)32(24)13-26(28,29)30/h7-10,12,16H,11,13-14H2,1-6H3/t16-/m0/s1.
What are the key properties of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 555.44 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-5-methyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166116025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).