[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate

C28H27N3O4 — CID 90202307

IUPAC[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate
SMILESCOCCn1c(-c2ccc3c(c2)c2ccccc2n3CC2CCC2)nc2cc(OC(=O)O)ccc21
InChIInChI=1S/C28H27N3O4/c1-34-14-13-30-26-12-10-20(35-28(32)33)16-23(26)29-27(30)19-9-11-25-22(15-19)21-7-2-3-8-24(21)31(25)17-18-5-4-6-18/h2-3,7-12,15-16,18H,4-6,13-14,17H2,1H3,(H,32,33)
InChIKeyWHXGSZVNKGJERI-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.31
Rot. Bonds7

About [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate

[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate (PubChem CID 90202307) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate
PubChem CID90202307
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate
SMILESCOCCn1c(-c2ccc3c(c2)c2ccccc2n3CC2CCC2)nc2cc(OC(=O)O)ccc21
InChIInChI=1S/C28H27N3O4/c1-34-14-13-30-26-12-10-20(35-28(32)33)16-23(26)29-27(30)19-9-11-25-22(15-19)21-7-2-3-8-24(21)31(25)17-18-5-4-6-18/h2-3,7-12,15-16,18H,4-6,13-14,17H2,1H3,(H,32,33)
InChIKeyWHXGSZVNKGJERI-UHFFFAOYSA-N
XLogP6.31
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(9-ethylcarbazol-3-yl)-1-(3-methoxypropyl)benzimidazol-5-yl] hydrogen carbonate
CID 90202740
[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-ethylcarbazol-3-yl)-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
CID 90202748
1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid
CID 90202380
N-(dimethylsulfamoyl)-2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
CID 155542414
2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
CID 129161138
[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate
CID 90202703
methyl 2-[6,6-difluoro-9-(2-phenoxyethyl)-7,8-dihydro-5H-carbazol-3-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 177149274
9-(cyclobutylmethyl)carbazole
CID 130274210
4-[1-(2-methoxyethyl)benzimidazol-2-yl]-2-methylphenol
CID 136751423
ethyl 4-[6-[1-(cyclohexylmethyl)benzimidazol-2-yl]naphthalen-2-yl]oxybutanoate
CID 151784782

Frequently Asked Questions

What is the IUPAC name of [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate (CID 90202307) is [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate is COCCn1c(-c2ccc3c(c2)c2ccccc2n3CC2CCC2)nc2cc(OC(=O)O)ccc21.
What is the InChIKey of [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate?
The InChIKey is WHXGSZVNKGJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-34-14-13-30-26-12-10-20(35-28(32)33)16-23(26)29-27(30)19-9-11-25-22(15-19)21-7-2-3-8-24(21)31(25)17-18-5-4-6-18/h2-3,7-12,15-16,18H,4-6,13-14,17H2,1H3,(H,32,33).
What are the key properties of [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate?
[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate has a molecular weight of 469.54 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90202307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).