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

C25H28BrF3N2O3 — CID 166115610

IUPAC[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C25H28BrF3N2O3/c1-15(33-5)22-18(7-6-10-30-22)23-20(12-24(3,4)14-34-16(2)32)19-11-17(26)8-9-21(19)31(23)13-25(27,28)29/h6-11,15H,12-14H2,1-5H3/t15-/m0/s1
InChIKeyHGOVHEYGJBCRDG-HNNXBMFYSA-N
MW541.41 g/mol
LogP6.87
Rot. Bonds8

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

[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166115610) has the molecular formula C25H28BrF3N2O3 and a molecular weight of 541.41 g/mol. Its IUPAC name is [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-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]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166115610
Molecular FormulaC25H28BrF3N2O3
Molecular Weight541.41 g/mol
Exact Mass540.12
IUPAC Name[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C25H28BrF3N2O3/c1-15(33-5)22-18(7-6-10-30-22)23-20(12-24(3,4)14-34-16(2)32)19-11-17(26)8-9-21(19)31(23)13-25(27,28)29/h6-11,15H,12-14H2,1-5H3/t15-/m0/s1
InChIKeyHGOVHEYGJBCRDG-HNNXBMFYSA-N
XLogP6.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-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]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166115610) is [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-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]-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]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is CO[C@@H](C)c1ncccc1-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]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is HGOVHEYGJBCRDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28BrF3N2O3/c1-15(33-5)22-18(7-6-10-30-22)23-20(12-24(3,4)14-34-16(2)32)19-11-17(26)8-9-21(19)31(23)13-25(27,28)29/h6-11,15H,12-14H2,1-5H3/t15-/m0/s1.
What are the key properties of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 541.41 g/mol, XLogP of 6.87, 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]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166115610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).