N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide

C25H16ClN5O — CID 987585

IUPACN-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
SMILESN#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H16ClN5O/c26-19-11-5-4-10-17(19)25(32)30-23-18(14-27)22-24(29-21-13-7-6-12-20(21)28-22)31(23)15-16-8-2-1-3-9-16/h1-13H,15H2,(H,30,32)
InChIKeyGKOLASTZGRTADS-UHFFFAOYSA-N
MW437.89 g/mol
LogP5.41
Rot. Bonds4

About N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide

N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide (PubChem CID 987585) has the molecular formula C25H16ClN5O and a molecular weight of 437.89 g/mol. Its IUPAC name is N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
PubChem CID987585
Molecular FormulaC25H16ClN5O
Molecular Weight437.89 g/mol
Exact Mass437.10
IUPAC NameN-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
SMILESN#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H16ClN5O/c26-19-11-5-4-10-17(19)25(32)30-23-18(14-27)22-24(29-21-13-7-6-12-20(21)28-22)31(23)15-16-8-2-1-3-9-16/h1-13H,15H2,(H,30,32)
InChIKeyGKOLASTZGRTADS-UHFFFAOYSA-N
XLogP5.41
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide
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N-{2-[2-(acetylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl}-2-chlorobenzamide
CID 4886625
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N-{2-[1-(2-chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}-3-methylbenzamide
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N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
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N-(12-cyanoindolizino[2,3-b]quinoxalin-3-yl)-4-fluorobenzamide
CID 1867702
N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide
CID 1910302
N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
The IUPAC name of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide (CID 987585) is N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide.
What is the SMILES notation for N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
The canonical SMILES for N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide is N#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
The InChIKey is GKOLASTZGRTADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O/c26-19-11-5-4-10-17(19)25(32)30-23-18(14-27)22-24(29-21-13-7-6-12-20(21)28-22)31(23)15-16-8-2-1-3-9-16/h1-13H,15H2,(H,30,32).
What are the key properties of N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide has a molecular weight of 437.89 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide is sourced from PubChem (CID 987585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).