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

C25H27BrF3IN2O3 — CID 166116297

IUPAC[3-[5-bromo-2-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(I)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C25H27BrF3IN2O3/c1-14(34-5)22-19(9-17(30)11-31-22)23-20(10-24(3,4)13-35-15(2)33)18-8-16(26)6-7-21(18)32(23)12-25(27,28)29/h6-9,11,14H,10,12-13H2,1-5H3/t14-/m0/s1
InChIKeySXOCLAIOURSRPE-AWEZNQCLSA-N
MW667.30 g/mol
LogP7.47
Rot. Bonds8

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

[3-[5-bromo-2-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166116297) has the molecular formula C25H27BrF3IN2O3 and a molecular weight of 667.30 g/mol. Its IUPAC name is [3-[5-bromo-2-[5-iodo-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-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166116297
Molecular FormulaC25H27BrF3IN2O3
Molecular Weight667.30 g/mol
Exact Mass666.02
IUPAC Name[3-[5-bromo-2-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(I)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C25H27BrF3IN2O3/c1-14(34-5)22-19(9-17(30)11-31-22)23-20(10-24(3,4)13-35-15(2)33)18-8-16(26)6-7-21(18)32(23)12-25(27,28)29/h6-9,11,14H,10,12-13H2,1-5H3/t14-/m0/s1
InChIKeySXOCLAIOURSRPE-AWEZNQCLSA-N
XLogP7.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.30
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-2-[5-iodo-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-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166116297) is [3-[5-bromo-2-[5-iodo-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-[5-iodo-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-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is CO[C@@H](C)c1ncc(I)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F.
What is the InChIKey of [3-[5-bromo-2-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is SXOCLAIOURSRPE-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27BrF3IN2O3/c1-14(34-5)22-19(9-17(30)11-31-22)23-20(10-24(3,4)13-35-15(2)33)18-8-16(26)6-7-21(18)32(23)12-25(27,28)29/h6-9,11,14H,10,12-13H2,1-5H3/t14-/m0/s1.
What are the key properties of [3-[5-bromo-2-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[5-bromo-2-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 667.30 g/mol, XLogP of 7.47, 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-[5-iodo-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166116297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).