3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one

C18H19N3O — CID 46216532

IUPAC3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one
SMILES[2H]c1nc(C([2H])([2H])[2H])n(CC2CCc3c(c4ccccc4n3C([2H])([2H])[2H])C2=O)c1[2H]
InChIInChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/i1D3,2D3,9D,10D
InChIKeyFELGMEQIXOGIFQ-YQEJUPTQSA-N
MW301.42 g/mol
LogP3.13
Rot. Bonds4

About 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one

3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one (PubChem CID 46216532) has the molecular formula C18H19N3O and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one
PubChem CID46216532
Molecular FormulaC18H19N3O
Molecular Weight301.42 g/mol
Exact Mass301.20
IUPAC Name3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one
SMILES[2H]c1nc(C([2H])([2H])[2H])n(CC2CCc3c(c4ccccc4n3C([2H])([2H])[2H])C2=O)c1[2H]
InChIInChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/i1D3,2D3,9D,10D
InChIKeyFELGMEQIXOGIFQ-YQEJUPTQSA-N
XLogP3.13
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 76973792
3-[(2-methylimidazol-1-yl)methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one;hydrochloride
CID 71751335
5,6,7,8-tetradeuterio-3-[(4,5-dideuterio-2-methylimidazol-1-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 46215334
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
calcium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305514
4-methyl-2-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrocyclopenta[b]indol-1-one
CID 23043793
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 68985032
1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride
CID 174797533
ethane;9-methyl-3-[(4-methyl-3H-pyrrol-5-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 91529141
8-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 19734439

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one (CID 46216532) is 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one is [2H]c1nc(C([2H])([2H])[2H])n(CC2CCc3c(c4ccccc4n3C([2H])([2H])[2H])C2=O)c1[2H].
What is the InChIKey of 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is FELGMEQIXOGIFQ-YQEJUPTQSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/i1D3,2D3,9D,10D.
What are the key properties of 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one?
3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 301.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-dideuterio-2-(trideuteriomethyl)imidazol-1-yl]methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 46216532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).