(E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one

C21H22N4O — CID 73214273

IUPAC(E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
SMILES[2H]C([2H])([2H])n1c(-c2ccccc2)c(/C=C/C(=O)N2CCNCC2)c2cccnc21
InChIInChI=1S/C21H22N4O/c1-24-20(16-6-3-2-4-7-16)17(18-8-5-11-23-21(18)24)9-10-19(26)25-14-12-22-13-15-25/h2-11,22H,12-15H2,1H3/b10-9+/i1D3
InChIKeySYRGSUZIABWVAZ-LEWZCUBUSA-N
MW349.45 g/mol
LogP2.69
Rot. Bonds4

About (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one

(E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 73214273) has the molecular formula C21H22N4O and a molecular weight of 349.45 g/mol. Its IUPAC name is (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
PubChem CID73214273
Molecular FormulaC21H22N4O
Molecular Weight349.45 g/mol
Exact Mass349.20
IUPAC Name(E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
SMILES[2H]C([2H])([2H])n1c(-c2ccccc2)c(/C=C/C(=O)N2CCNCC2)c2cccnc21
InChIInChI=1S/C21H22N4O/c1-24-20(16-6-3-2-4-7-16)17(18-8-5-11-23-21(18)24)9-10-19(26)25-14-12-22-13-15-25/h2-11,22H,12-15H2,1H3/b10-9+/i1D3
InChIKeySYRGSUZIABWVAZ-LEWZCUBUSA-N
XLogP2.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 24906269
3-chloro-1-methyl-2-phenylpyrrolo[2,3-b]pyridine
CID 146162317
(2E,4E)-4-methyl-5-phenyl-1-piperazin-1-ylpenta-2,4-dien-1-one
CID 39256784
1-piperazin-1-ylprop-2-en-1-one;toluene
CID 160562022
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082847
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
(2Z)-4,6-dihydroxy-2-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-3-one
CID 59228815
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one
CID 54052284
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one (CID 73214273) is (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one is [2H]C([2H])([2H])n1c(-c2ccccc2)c(/C=C/C(=O)N2CCNCC2)c2cccnc21.
What is the InChIKey of (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is SYRGSUZIABWVAZ-LEWZCUBUSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24-20(16-6-3-2-4-7-16)17(18-8-5-11-23-21(18)24)9-10-19(26)25-14-12-22-13-15-25/h2-11,22H,12-15H2,1H3/b10-9+/i1D3.
What are the key properties of (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 349.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-phenyl-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-3-yl]-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 73214273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).