1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid

C19H25F3N2O3 — CID 155827638

IUPAC1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(c3ccccc3)CCN(C(C)=O)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O.C2HF3O2/c1-3-18-11-9-17(15-7-5-4-6-8-15)10-12-19(14(2)20)13-16(17)18;3-2(4,5)1(6)7/h4-8,16H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyBHNCZWBGGIEMBX-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.90
Rot. Bonds2

About 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid

1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827638) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155827638
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(c3ccccc3)CCN(C(C)=O)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O.C2HF3O2/c1-3-18-11-9-17(15-7-5-4-6-8-15)10-12-19(14(2)20)13-16(17)18;3-2(4,5)1(6)7/h4-8,16H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyBHNCZWBGGIEMBX-UHFFFAOYSA-N
XLogP2.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155827638) is 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid is CCN1CCC2(c3ccccc3)CCN(C(C)=O)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BHNCZWBGGIEMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O.C2HF3O2/c1-3-18-11-9-17(15-7-5-4-6-8-15)10-12-19(14(2)20)13-16(17)18;3-2(4,5)1(6)7/h4-8,16H,3,9-13H2,1-2H3;(H,6,7).
What are the key properties of 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid?
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 386.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).