[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate

C26H22ClN3O3 — CID 90202703

IUPAC[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4c(Cl)c(OC(=O)O)ccc4n3CC3CC3)ccc21
InChIInChI=1S/C26H22ClN3O3/c1-2-29-19-6-4-3-5-17(19)18-13-16(9-10-20(18)29)25-28-24-21(30(25)14-15-7-8-15)11-12-22(23(24)27)33-26(31)32/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,31,32)
InChIKeyBZHJNZDPHAJCSQ-UHFFFAOYSA-N
MW459.93 g/mol
LogP6.95
Rot. Bonds5

About [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate

[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate (PubChem CID 90202703) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate
PubChem CID90202703
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate
SMILESCCn1c2ccccc2c2cc(-c3nc4c(Cl)c(OC(=O)O)ccc4n3CC3CC3)ccc21
InChIInChI=1S/C26H22ClN3O3/c1-2-29-19-6-4-3-5-17(19)18-13-16(9-10-20(18)29)25-28-24-21(30(25)14-15-7-8-15)11-12-22(23(24)27)33-26(31)32/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,31,32)
InChIKeyBZHJNZDPHAJCSQ-UHFFFAOYSA-N
XLogP6.95
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate (CID 90202703) is [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate is CCn1c2ccccc2c2cc(-c3nc4c(Cl)c(OC(=O)O)ccc4n3CC3CC3)ccc21.
What is the InChIKey of [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate?
The InChIKey is BZHJNZDPHAJCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-2-29-19-6-4-3-5-17(19)18-13-16(9-10-20(18)29)25-28-24-21(30(25)14-15-7-8-15)11-12-22(23(24)27)33-26(31)32/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,31,32).
What are the key properties of [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate?
[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate has a molecular weight of 459.93 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90202703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).