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

C22H18ClN5O — CID 658797

IUPACN-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
SMILESCCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C22H18ClN5O/c1-2-3-12-28-20(27-22(29)14-8-4-5-9-16(14)23)15(13-24)19-21(28)26-18-11-7-6-10-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
InChIKeyABIGPTDIQKRVCS-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.16
Rot. Bonds5

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

N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide (PubChem CID 658797) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
PubChem CID658797
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC NameN-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
SMILESCCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C22H18ClN5O/c1-2-3-12-28-20(27-22(29)14-8-4-5-9-16(14)23)15(13-24)19-21(28)26-18-11-7-6-10-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
InChIKeyABIGPTDIQKRVCS-UHFFFAOYSA-N
XLogP5.16
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
The IUPAC name of N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide (CID 658797) is N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide.
What is the SMILES notation for N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
The canonical SMILES for N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide is CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21.
What is the InChIKey of N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
The InChIKey is ABIGPTDIQKRVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-2-3-12-28-20(27-22(29)14-8-4-5-9-16(14)23)15(13-24)19-21(28)26-18-11-7-6-10-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29).
What are the key properties of N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide?
N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide has a molecular weight of 403.87 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide is sourced from PubChem (CID 658797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).