N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide

C22H19N5O — CID 4101144

IUPACN-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide
SMILESCCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
InChIKeyIFWNFAINJCODLT-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.68
Rot. Bonds4

About N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide

N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide (PubChem CID 4101144) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide
PubChem CID4101144
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC NameN-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide
SMILESCCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
InChIKeyIFWNFAINJCODLT-UHFFFAOYSA-N
XLogP4.68
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide?
The IUPAC name of N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide (CID 4101144) is N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide.
What is the SMILES notation for N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide?
The canonical SMILES for N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide is CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21.
What is the InChIKey of N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide?
The InChIKey is IFWNFAINJCODLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28).
What are the key properties of N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide?
N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide has a molecular weight of 369.43 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide is sourced from PubChem (CID 4101144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).