5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole

C27H31BrClN3 — CID 46936062

IUPAC5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole
SMILESClc1ccc(Cn2c(/C=C/C3CCN(CC4CCCCC4)C3)nc3cc(Br)ccc32)cc1
InChIInChI=1S/C27H31BrClN3/c28-23-9-12-26-25(16-23)30-27(32(26)19-21-6-10-24(29)11-7-21)13-8-22-14-15-31(18-22)17-20-4-2-1-3-5-20/h6-13,16,20,22H,1-5,14-15,17-19H2/b13-8+
InChIKeyXDLPKLHZFXXHFQ-MDWZMJQESA-N
MW512.92 g/mol
LogP7.42
Rot. Bonds6

About 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole

5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole (PubChem CID 46936062) has the molecular formula C27H31BrClN3 and a molecular weight of 512.92 g/mol. Its IUPAC name is 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole
PubChem CID46936062
Molecular FormulaC27H31BrClN3
Molecular Weight512.92 g/mol
Exact Mass511.14
IUPAC Name5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole
SMILESClc1ccc(Cn2c(/C=C/C3CCN(CC4CCCCC4)C3)nc3cc(Br)ccc32)cc1
InChIInChI=1S/C27H31BrClN3/c28-23-9-12-26-25(16-23)30-27(32(26)19-21-6-10-24(29)11-7-21)13-8-22-14-15-31(18-22)17-20-4-2-1-3-5-20/h6-13,16,20,22H,1-5,14-15,17-19H2/b13-8+
InChIKeyXDLPKLHZFXXHFQ-MDWZMJQESA-N
XLogP7.42
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole?
The IUPAC name of 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole (CID 46936062) is 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole.
What is the SMILES notation for 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole?
The canonical SMILES for 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole is Clc1ccc(Cn2c(/C=C/C3CCN(CC4CCCCC4)C3)nc3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole?
The InChIKey is XDLPKLHZFXXHFQ-MDWZMJQESA-N. The full InChI is InChI=1S/C27H31BrClN3/c28-23-9-12-26-25(16-23)30-27(32(26)19-21-6-10-24(29)11-7-21)13-8-22-14-15-31(18-22)17-20-4-2-1-3-5-20/h6-13,16,20,22H,1-5,14-15,17-19H2/b13-8+.
What are the key properties of 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole?
5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole has a molecular weight of 512.92 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-chlorophenyl)methyl]-2-[(E)-2-[1-(cyclohexylmethyl)pyrrolidin-3-yl]ethenyl]benzimidazole is sourced from PubChem (CID 46936062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).