5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline

C22H15F3N4O2 — CID 137442130

IUPAC5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline
SMILESO=[N+]([O-])C1=CC2C(=NC3C2=Nc2cc(C(F)(F)F)ccc2N3Cc2ccccc2)C=C1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)14-6-9-19-18(10-14)26-20-16-11-15(29(30)31)7-8-17(16)27-21(20)28(19)12-13-4-2-1-3-5-13/h1-11,16,21H,12H2
InChIKeyPPYBAGLAAUDVDN-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.93
Rot. Bonds3

About 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline

5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline (PubChem CID 137442130) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline.

Molecular Properties

Compound Name5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline
PubChem CID137442130
Molecular FormulaC22H15F3N4O2
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline
SMILESO=[N+]([O-])C1=CC2C(=NC3C2=Nc2cc(C(F)(F)F)ccc2N3Cc2ccccc2)C=C1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)14-6-9-19-18(10-14)26-20-16-11-15(29(30)31)7-8-17(16)27-21(20)28(19)12-13-4-2-1-3-5-13/h1-11,16,21H,12H2
InChIKeyPPYBAGLAAUDVDN-UHFFFAOYSA-N
XLogP4.93
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline 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

1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
[1-benzyl-3-ethyl-5-(trifluoromethyl)-2H-benzimidazol-2-yl]methanamine
CID 151720185
1-benzyl-3-nitro-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 134162709
[2-nitro-4-(trifluoromethyl)phenyl]imino-triphenyl-λ5-phosphane
CID 4120894
1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 3984404
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694547
4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one
CID 121372544
1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 66683745
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 4843098
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one
CID 134124134
2-(2,6-dimethyl-3-nitro-5-phenyl-1,4-dihydropyridin-4-yl)-5-(trifluoromethyl)benzenethiol
CID 21281995

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline?
The IUPAC name of 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline (CID 137442130) is 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline.
What is the SMILES notation for 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline?
The canonical SMILES for 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline is O=[N+]([O-])C1=CC2C(=NC3C2=Nc2cc(C(F)(F)F)ccc2N3Cc2ccccc2)C=C1.
What is the InChIKey of 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline?
The InChIKey is PPYBAGLAAUDVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c23-22(24,25)14-6-9-19-18(10-14)26-20-16-11-15(29(30)31)7-8-17(16)27-21(20)28(19)12-13-4-2-1-3-5-13/h1-11,16,21H,12H2.
What are the key properties of 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline?
5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline has a molecular weight of 424.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-9-nitro-2-(trifluoromethyl)-5a,10a-dihydroindolo[2,3-b]quinoxaline is sourced from PubChem (CID 137442130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).