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

C29H36F3N3O3 — CID 166115781

IUPAC[3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-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(C3CCNC3)ccc2n1CC(F)(F)F
InChIInChI=1S/C29H36F3N3O3/c1-18(37-5)26-22(7-6-11-34-26)27-24(14-28(3,4)17-38-19(2)36)23-13-20(21-10-12-33-15-21)8-9-25(23)35(27)16-29(30,31)32/h6-9,11,13,18,21,33H,10,12,14-17H2,1-5H3/t18-,21?/m0/s1
InChIKeyIWDWEOQJCISAQN-YMXDCFFPSA-N
MW531.62 g/mol
LogP6.18
Rot. Bonds9

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

[3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166115781) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166115781
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name[3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-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(C3CCNC3)ccc2n1CC(F)(F)F
InChIInChI=1S/C29H36F3N3O3/c1-18(37-5)26-22(7-6-11-34-26)27-24(14-28(3,4)17-38-19(2)36)23-13-20(21-10-12-33-15-21)8-9-25(23)35(27)16-29(30,31)32/h6-9,11,13,18,21,33H,10,12,14-17H2,1-5H3/t18-,21?/m0/s1
InChIKeyIWDWEOQJCISAQN-YMXDCFFPSA-N
XLogP6.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166115781) is [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-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(C3CCNC3)ccc2n1CC(F)(F)F.
What is the InChIKey of [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is IWDWEOQJCISAQN-YMXDCFFPSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-18(37-5)26-22(7-6-11-34-26)27-24(14-28(3,4)17-38-19(2)36)23-13-20(21-10-12-33-15-21)8-9-25(23)35(27)16-29(30,31)32/h6-9,11,13,18,21,33H,10,12,14-17H2,1-5H3/t18-,21?/m0/s1.
What are the key properties of [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 531.62 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166115781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).