[2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate

C25H23N3O5S — CID 90202773

IUPAC[2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3CCS(C)(=O)=O)ccc21
InChIInChI=1S/C25H23N3O5S/c1-3-27-21-7-5-4-6-18(21)19-14-16(8-10-22(19)27)24-26-20-15-17(33-25(29)30)9-11-23(20)28(24)12-13-34(2,31)32/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyQGTAEJVAKVMGBQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.93
Rot. Bonds6

About [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate

[2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate (PubChem CID 90202773) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate
PubChem CID90202773
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name[2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3CCS(C)(=O)=O)ccc21
InChIInChI=1S/C25H23N3O5S/c1-3-27-21-7-5-4-6-18(21)19-14-16(8-10-22(19)27)24-26-20-15-17(33-25(29)30)9-11-23(20)28(24)12-13-34(2,31)32/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyQGTAEJVAKVMGBQ-UHFFFAOYSA-N
XLogP4.93
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate (CID 90202773) is [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate is CCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3CCS(C)(=O)=O)ccc21.
What is the InChIKey of [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate?
The InChIKey is QGTAEJVAKVMGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-3-27-21-7-5-4-6-18(21)19-14-16(8-10-22(19)27)24-26-20-15-17(33-25(29)30)9-11-23(20)28(24)12-13-34(2,31)32/h4-11,14-15H,3,12-13H2,1-2H3,(H,29,30).
What are the key properties of [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate?
[2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate has a molecular weight of 477.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90202773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).