9-(4-nitrophenyl)pyrido[3,4-b]indole

C17H11N3O2 — CID 5239144

IUPAC9-(4-nitrophenyl)pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccc(-n2c3ccccc3c3ccncc32)cc1
InChIInChI=1S/C17H11N3O2/c21-20(22)13-7-5-12(6-8-13)19-16-4-2-1-3-14(16)15-9-10-18-11-17(15)19/h1-11H
InChIKeyXJFIJMUNORMRCD-UHFFFAOYSA-N
MW289.29 g/mol
LogP4.09
Rot. Bonds2

About 9-(4-nitrophenyl)pyrido[3,4-b]indole

9-(4-nitrophenyl)pyrido[3,4-b]indole (PubChem CID 5239144) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 9-(4-nitrophenyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(4-nitrophenyl)pyrido[3,4-b]indole
PubChem CID5239144
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name9-(4-nitrophenyl)pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccc(-n2c3ccccc3c3ccncc32)cc1
InChIInChI=1S/C17H11N3O2/c21-20(22)13-7-5-12(6-8-13)19-16-4-2-1-3-14(16)15-9-10-18-11-17(15)19/h1-11H
InChIKeyXJFIJMUNORMRCD-UHFFFAOYSA-N
XLogP4.09
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-nitrophenyl)pyrido[3,4-b]indole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)pyrido[3,4-b]indole?
The IUPAC name of 9-(4-nitrophenyl)pyrido[3,4-b]indole (CID 5239144) is 9-(4-nitrophenyl)pyrido[3,4-b]indole.
What is the SMILES notation for 9-(4-nitrophenyl)pyrido[3,4-b]indole?
The canonical SMILES for 9-(4-nitrophenyl)pyrido[3,4-b]indole is O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccncc32)cc1.
What is the InChIKey of 9-(4-nitrophenyl)pyrido[3,4-b]indole?
The InChIKey is XJFIJMUNORMRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c21-20(22)13-7-5-12(6-8-13)19-16-4-2-1-3-14(16)15-9-10-18-11-17(15)19/h1-11H.
What are the key properties of 9-(4-nitrophenyl)pyrido[3,4-b]indole?
9-(4-nitrophenyl)pyrido[3,4-b]indole has a molecular weight of 289.29 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)pyrido[3,4-b]indole is sourced from PubChem (CID 5239144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).