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

C26H25N3O5 — CID 90202351

IUPAC[2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3C[C@@H](O)COC)ccc21
InChIInChI=1S/C26H25N3O5/c1-3-28-22-7-5-4-6-19(22)20-12-16(8-10-23(20)28)25-27-21-13-18(34-26(31)32)9-11-24(21)29(25)14-17(30)15-33-2/h4-13,17,30H,3,14-15H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyVIMOATOCAUIMPH-QGZVFWFLSA-N
MW459.50 g/mol
LogP4.90
Rot. Bonds7

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

[2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate (PubChem CID 90202351) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate
PubChem CID90202351
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3C[C@@H](O)COC)ccc21
InChIInChI=1S/C26H25N3O5/c1-3-28-22-7-5-4-6-19(22)20-12-16(8-10-23(20)28)25-27-21-13-18(34-26(31)32)9-11-24(21)29(25)14-17(30)15-33-2/h4-13,17,30H,3,14-15H2,1-2H3,(H,31,32)/t17-/m1/s1
InChIKeyVIMOATOCAUIMPH-QGZVFWFLSA-N
XLogP4.90
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
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-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate (CID 90202351) is [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate is CCn1c2ccccc2c2cc(-c3nc4cc(OC(=O)O)ccc4n3C[C@@H](O)COC)ccc21.
What is the InChIKey of [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate?
The InChIKey is VIMOATOCAUIMPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-3-28-22-7-5-4-6-19(22)20-12-16(8-10-23(20)28)25-27-21-13-18(34-26(31)32)9-11-24(21)29(25)14-17(30)15-33-2/h4-13,17,30H,3,14-15H2,1-2H3,(H,31,32)/t17-/m1/s1.
What are the key properties of [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate?
[2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate has a molecular weight of 459.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-ethylcarbazol-3-yl)-1-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90202351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).