N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide

C23H20N6O3 — CID 2377801

IUPACN-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
SMILESCCCCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C23H20N6O3/c1-2-3-6-12-28-21(27-23(30)15-8-7-9-16(13-15)29(31)32)17(14-24)20-22(28)26-19-11-5-4-10-18(19)25-20/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,27,30)
InChIKeyCFLMBEPXXMAMDN-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.81
Rot. Bonds7

About N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide

N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide (PubChem CID 2377801) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
PubChem CID2377801
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC NameN-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
SMILESCCCCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C23H20N6O3/c1-2-3-6-12-28-21(27-23(30)15-8-7-9-16(13-15)29(31)32)17(14-24)20-22(28)26-19-11-5-4-10-18(19)25-20/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,27,30)
InChIKeyCFLMBEPXXMAMDN-UHFFFAOYSA-N
XLogP4.81
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
CID 4963098
N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-3-bromobenzamide
CID 2383933
ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4829790
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)-3-nitrobenzamide
CID 17101128
N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 99672178
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 3627976
N-(3-cyano-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl)furan-2-carboxamide
CID 3838457
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide (CID 2377801) is N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide is CCCCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21.
What is the InChIKey of N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
The InChIKey is CFLMBEPXXMAMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-2-3-6-12-28-21(27-23(30)15-8-7-9-16(13-15)29(31)32)17(14-24)20-22(28)26-19-11-5-4-10-18(19)25-20/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,27,30).
What are the key properties of N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide?
N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide has a molecular weight of 428.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 2377801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).