3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole

C24H25N4+ — CID 148580754

IUPAC3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])n(-c2cn(-c3ccccc3)c(C)[n+]2C)c2c1c1ccccc1n2C
InChIInChI=1S/C24H25N4/c1-16-17(2)28(24-23(16)20-13-9-10-14-21(20)26(24)5)22-15-27(18(3)25(22)4)19-11-7-6-8-12-19/h6-15H,1-5H3/q+1/i1D3,2D3
InChIKeyCBBUOIGMYHXBJR-WFGJKAKNSA-N
MW375.53 g/mol
LogP4.66
Rot. Bonds4

About 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole

3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole (PubChem CID 148580754) has the molecular formula C24H25N4+ and a molecular weight of 375.53 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
PubChem CID148580754
Molecular FormulaC24H25N4+
Molecular Weight375.53 g/mol
Exact Mass375.25
IUPAC Name3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])n(-c2cn(-c3ccccc3)c(C)[n+]2C)c2c1c1ccccc1n2C
InChIInChI=1S/C24H25N4/c1-16-17(2)28(24-23(16)20-13-9-10-14-21(20)26(24)5)22-15-27(18(3)25(22)4)19-11-7-6-8-12-19/h6-15H,1-5H3/q+1/i1D3,2D3
InChIKeyCBBUOIGMYHXBJR-WFGJKAKNSA-N
XLogP4.66
TPSA18.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-6-methylindolo[2,3-b]indole
CID 149381737
4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
CID 158916906
ethane;1,2,3-trimethylindole
CID 91590745
3-iodo-1,2-dimethylindole
CID 19093282
5,6,11,12-tetramethylindolo[3,2-b]carbazole
CID 134194403
2-but-2-en-2-yl-7-methyl-1-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]indole
CID 147040504
ethane;9-methylcarbazole;9-phenylcarbazole
CID 159293304
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole
CID 158220147
9-methylcarbazole;4-methyl-9-phenylcarbazole;toluene
CID 158058919
5,6,7,12-tetramethylindolo[3,2-c]carbazole
CID 134194406
4,11-dimethyl-5-[3-methyl-1-phenyl-2-(trideuteriomethyl)imidazol-3-ium-4-yl]-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 160901494
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
The IUPAC name of 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole (CID 148580754) is 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole.
What is the SMILES notation for 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
The canonical SMILES for 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole is [2H]C([2H])([2H])c1c(C([2H])([2H])[2H])n(-c2cn(-c3ccccc3)c(C)[n+]2C)c2c1c1ccccc1n2C.
What is the InChIKey of 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
The InChIKey is CBBUOIGMYHXBJR-WFGJKAKNSA-N. The full InChI is InChI=1S/C24H25N4/c1-16-17(2)28(24-23(16)20-13-9-10-14-21(20)26(24)5)22-15-27(18(3)25(22)4)19-11-7-6-8-12-19/h6-15H,1-5H3/q+1/i1D3,2D3.
What are the key properties of 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole has a molecular weight of 375.53 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole is sourced from PubChem (CID 148580754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).