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

C26H25N3O4 — CID 90202740

IUPAC[2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3CCCOC)ccc21
InChIInChI=1S/C26H25N3O4/c1-3-28-22-8-5-4-7-19(22)20-15-17(9-11-23(20)28)25-27-21-16-18(33-26(30)31)10-12-24(21)29(25)13-6-14-32-2/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H,30,31)
InChIKeyPMABYJSOTYGVBN-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.92
Rot. Bonds7

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

[2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate (PubChem CID 90202740) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate
PubChem CID90202740
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3CCCOC)ccc21
InChIInChI=1S/C26H25N3O4/c1-3-28-22-8-5-4-7-19(22)20-15-17(9-11-23(20)28)25-27-21-16-18(33-26(30)31)10-12-24(21)29(25)13-6-14-32-2/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H,30,31)
InChIKeyPMABYJSOTYGVBN-UHFFFAOYSA-N
XLogP5.92
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate
CID 90202351
[2-(9-ethylcarbazol-3-yl)-1-(2-methylsulfonylethyl)benzimidazol-5-yl] hydrogen carbonate
CID 90202773
[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate
CID 90202307
2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
CID 90202748
N-(dimethylsulfamoyl)-2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
CID 155542414
1-hexyl-5-methoxy-2-(4-phenylphenyl)benzimidazole
CID 134083855
1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid
CID 90202380
5-[2-(4-methoxyphenyl)benzimidazol-1-yl]pentanoic acid
CID 57458903
[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate
CID 90202703
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
[4-(3-ethyl-4-oxoquinazolin-2-yl)phenyl] acetate
CID 118509700
2-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001455

Frequently Asked Questions

What is the IUPAC name of [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate (CID 90202740) is [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate is CCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3CCCOC)ccc21.
What is the InChIKey of [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate?
The InChIKey is PMABYJSOTYGVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-3-28-22-8-5-4-7-19(22)20-15-17(9-11-23(20)28)25-27-21-16-18(33-26(30)31)10-12-24(21)29(25)13-6-14-32-2/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H,30,31).
What are the key properties of [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate?
[2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate has a molecular weight of 443.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90202740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).