Hymenialdisine, 28aa

C₁₇H₁₃Cl₂N₅O — CID 135457851

About Hymenialdisine, 28aa

Hymenialdisine, 28aa (PubChem CID 135457851) has the molecular formula C₁₇H₁₃Cl₂N₅O and a molecular weight of 374.23 g/mol. Its IUPAC name is (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

• Compound Name: Hymenialdisine, 28aa
• PubChem CID: 135457851
• Molecular Formula: C₁₇H₁₃Cl₂N₅O
• Molecular Weight: 374.23 g/mol
• Exact Mass: 373.05
• IUPAC Name: (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
• SMILES: O=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(Cl)cc21
• InChI: InChI=1S/C17H13Cl2N5O/c18-9-3-4-11-10(8-9)14-12(5-7-21-17(25)15(14)22-11)23-24-13-2-1-6-20-16(13)19/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+
• InChIKey: WAWDNROIUWNCQG-FSJBWODESA-N
• XLogP: 3.82
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.23
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hymenialdisine, 28aa?

The IUPAC name of Hymenialdisine, 28aa (CID 135457851) is (5E)-7-chloro-5-[(2-chloro-3-pyridinyl)hydrazinylidene]-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

What is the SMILES notation for Hymenialdisine, 28aa?

The canonical SMILES for Hymenialdisine, 28aa is O=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(Cl)cc21.

What is the InChIKey of Hymenialdisine, 28aa?

The InChIKey is WAWDNROIUWNCQG-FSJBWODESA-N. The full InChI is InChI=1S/C17H13Cl2N5O/c18-9-3-4-11-10(8-9)14-12(5-7-21-17(25)15(14)22-11)23-24-13-2-1-6-20-16(13)19/h1-4,6,8,22,24H,5,7H2,(H,21,25)/b23-12+.

What are the key properties of Hymenialdisine, 28aa?

Hymenialdisine, 28aa has a molecular weight of 374.23 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Hymenialdisine, 28aa is sourced from PubChem (CID 135457851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135457851 — identifiers, structure, computed properties (public domain)

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