3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile

C27H37ClN4O — CID 136988326

IUPAC3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(Cl)c2nc3cc(C#N)ccc3nc21
InChIInChI=1S/C27H37ClN4O/c1-3-5-7-8-9-10-11-13-15-21(14-12-6-4-2)32-26-25(24(28)27(32)33)30-23-18-20(19-29)16-17-22(23)31-26/h16-18,21,33H,3-15H2,1-2H3
InChIKeyGVXJHRYPCXTBKK-UHFFFAOYSA-N
MW469.07 g/mol
LogP8.47
Rot. Bonds14

About 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile

3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile (PubChem CID 136988326) has the molecular formula C27H37ClN4O and a molecular weight of 469.07 g/mol. Its IUPAC name is 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile
PubChem CID136988326
Molecular FormulaC27H37ClN4O
Molecular Weight469.07 g/mol
Exact Mass468.27
IUPAC Name3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile
SMILESCCCCCCCCCCC(CCCCC)n1c(O)c(Cl)c2nc3cc(C#N)ccc3nc21
InChIInChI=1S/C27H37ClN4O/c1-3-5-7-8-9-10-11-13-15-21(14-12-6-4-2)32-26-25(24(28)27(32)33)30-23-18-20(19-29)16-17-22(23)31-26/h16-18,21,33H,3-15H2,1-2H3
InChIKeyGVXJHRYPCXTBKK-UHFFFAOYSA-N
XLogP8.47
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.07
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 114754151
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
6-methylindolo[3,2-b]quinoxaline-3-carbonitrile
CID 23354049
4-(1-hydroxynonyl)benzonitrile
CID 115480852
2,3-dimethylquinoxaline-6-carbonitrile
CID 45099880
N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide
CID 3876728
2-amino-3-hexan-2-ylbenzimidazole-5-carbonitrile
CID 104714994
1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile
CID 114754152
2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonitrile
CID 86670228
4-dodecan-6-ylbenzonitrile
CID 143747223
2-amino-3-hexan-3-ylbenzimidazole-5-carbonitrile
CID 104714989

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile?
The IUPAC name of 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile (CID 136988326) is 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile?
The canonical SMILES for 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile is CCCCCCCCCCC(CCCCC)n1c(O)c(Cl)c2nc3cc(C#N)ccc3nc21.
What is the InChIKey of 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile?
The InChIKey is GVXJHRYPCXTBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O/c1-3-5-7-8-9-10-11-13-15-21(14-12-6-4-2)32-26-25(24(28)27(32)33)30-23-18-20(19-29)16-17-22(23)31-26/h16-18,21,33H,3-15H2,1-2H3.
What are the key properties of 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile?
3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile has a molecular weight of 469.07 g/mol, XLogP of 8.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxaline-6-carbonitrile is sourced from PubChem (CID 136988326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).