3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C27H16BrN3O2 — CID 6219630

About 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 6219630) has the molecular formula C27H16BrN3O2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 6219630
• Molecular Formula: C27H16BrN3O2
• Molecular Weight: 494.35 g/mol
• Exact Mass: 493.04
• IUPAC Name: 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: N#Cc1c(/C=C/c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12
• InChI: InChI=1S/C27H16BrN3O2/c28-20-10-8-18(9-11-20)24-14-19(7-5-17-6-12-25-26(13-17)33-16-32-25)21(15-29)27-30-22-3-1-2-4-23(22)31(24)27/h1-14H,16H2/b7-5+
• InChIKey: NNBCQUJOHFALNU-FNORWQNLSA-N
• XLogP: 6.69
• TPSA: 59.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.35
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 6219630) is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(/C=C/c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12.

What is the InChIKey of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is NNBCQUJOHFALNU-FNORWQNLSA-N. The full InChI is InChI=1S/C27H16BrN3O2/c28-20-10-8-18(9-11-20)24-14-19(7-5-17-6-12-25-26(13-17)33-16-32-25)21(15-29)27-30-22-3-1-2-4-23(22)31(24)27/h1-14H,16H2/b7-5+.

What are the key properties of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 494.35 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 6219630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).