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

C23H23N4+ — CID 158916906

IUPAC4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])n(-c2cn(-c3ccccc3)c[n+]2C)c2c1c1ccccc1n2C
InChIInChI=1S/C23H23N4/c1-16-17(2)27(23-22(16)19-12-8-9-13-20(19)25(23)4)21-14-26(15-24(21)3)18-10-6-5-7-11-18/h5-15H,1-4H3/q+1/i1D3,2D3
InChIKeyZXQBTRFUYBRIBN-WFGJKAKNSA-N
MW361.50 g/mol
LogP4.35
Rot. Bonds4

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

4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole (PubChem CID 158916906) has the molecular formula C23H23N4+ and a molecular weight of 361.50 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
PubChem CID158916906
Molecular FormulaC23H23N4+
Molecular Weight361.50 g/mol
Exact Mass361.23
IUPAC Name4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])n(-c2cn(-c3ccccc3)c[n+]2C)c2c1c1ccccc1n2C
InChIInChI=1S/C23H23N4/c1-16-17(2)27(23-22(16)19-12-8-9-13-20(19)25(23)4)21-14-26(15-24(21)3)18-10-6-5-7-11-18/h5-15H,1-4H3/q+1/i1D3,2D3
InChIKeyZXQBTRFUYBRIBN-WFGJKAKNSA-N
XLogP4.35
TPSA18.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.35
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

3-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-4-methyl-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole
CID 148580754
5-(2,3-dimethyl-1-phenylimidazol-3-ium-4-yl)-6-methylindolo[2,3-b]indole
CID 149381737
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole
CID 158220147
ethane;9-methylcarbazole;9-phenylcarbazole
CID 159293304
ethane;1,2,3-trimethylindole
CID 91590745
5,6,11,12-tetramethylindolo[3,2-b]carbazole
CID 134194403
2-but-2-en-2-yl-7-methyl-1-(3-methyl-1-phenylimidazol-3-ium-4-yl)indole
CID 153169485
ethane;bis(9-methylcarbazole)
CID 159710949
9-methylcarbazole;4-methyl-9-phenylcarbazole;toluene
CID 158058919
10,14-dimethyl-2-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 12780582
3-iodo-1,2-dimethylindole
CID 19093282
5,6,7,12-tetramethylindolo[3,2-c]carbazole
CID 134194406

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
The IUPAC name of 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole (CID 158916906) is 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole.
What is the SMILES notation for 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
The canonical SMILES for 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole is [2H]C([2H])([2H])c1c(C([2H])([2H])[2H])n(-c2cn(-c3ccccc3)c[n+]2C)c2c1c1ccccc1n2C.
What is the InChIKey of 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
The InChIKey is ZXQBTRFUYBRIBN-WFGJKAKNSA-N. The full InChI is InChI=1S/C23H23N4/c1-16-17(2)27(23-22(16)19-12-8-9-13-20(19)25(23)4)21-14-26(15-24(21)3)18-10-6-5-7-11-18/h5-15H,1-4H3/q+1/i1D3,2D3.
What are the key properties of 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole?
4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole has a molecular weight of 361.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methyl-1-phenylimidazol-3-ium-4-yl)-1,2-bis(trideuteriomethyl)pyrrolo[2,3-b]indole is sourced from PubChem (CID 158916906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).