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

C28H34F3N3O3 — CID 166115542

IUPAC[3-[5-(azetidin-3-yl)-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(C3CNC3)ccc2n1CC(F)(F)F
InChIInChI=1S/C28H34F3N3O3/c1-17(36-5)25-21(7-6-10-33-25)26-23(12-27(3,4)16-37-18(2)35)22-11-19(20-13-32-14-20)8-9-24(22)34(26)15-28(29,30)31/h6-11,17,20,32H,12-16H2,1-5H3/t17-/m0/s1
InChIKeyZUUFFNKFXXLEKJ-KRWDZBQOSA-N
MW517.59 g/mol
LogP5.79
Rot. Bonds9

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

[3-[5-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166115542) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is [3-[5-(azetidin-3-yl)-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-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166115542
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Name[3-[5-(azetidin-3-yl)-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(C3CNC3)ccc2n1CC(F)(F)F
InChIInChI=1S/C28H34F3N3O3/c1-17(36-5)25-21(7-6-10-33-25)26-23(12-27(3,4)16-37-18(2)35)22-11-19(20-13-32-14-20)8-9-24(22)34(26)15-28(29,30)31/h6-11,17,20,32H,12-16H2,1-5H3/t17-/m0/s1
InChIKeyZUUFFNKFXXLEKJ-KRWDZBQOSA-N
XLogP5.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(azetidin-3-yl)-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-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166115542) is [3-[5-(azetidin-3-yl)-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-(azetidin-3-yl)-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-(azetidin-3-yl)-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(C3CNC3)ccc2n1CC(F)(F)F.
What is the InChIKey of [3-[5-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is ZUUFFNKFXXLEKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-17(36-5)25-21(7-6-10-33-25)26-23(12-27(3,4)16-37-18(2)35)22-11-19(20-13-32-14-20)8-9-24(22)34(26)15-28(29,30)31/h6-11,17,20,32H,12-16H2,1-5H3/t17-/m0/s1.
What are the key properties of [3-[5-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[5-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 517.59 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(azetidin-3-yl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166115542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).