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

C27H16BrN3O2 — CID 6219630

IUPAC3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12
InChIInChI=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+
InChIKeyNNBCQUJOHFALNU-FNORWQNLSA-N
MW494.35 g/mol
LogP6.69
Rot. Bonds3

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 Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID6219630
Molecular FormulaC27H16BrN3O2
Molecular Weight494.35 g/mol
Exact Mass493.04
IUPAC Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(4-bromophenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc3c(c2)OCO3)cc(-c2ccc(Br)cc2)n2c1nc1ccccc12
InChIInChI=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+
InChIKeyNNBCQUJOHFALNU-FNORWQNLSA-N
XLogP6.69
TPSA59.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).