Hymenialdisine, 28o

C₁₇H₁₄ClN₅O — CID 135499824

About Hymenialdisine, 28o

Hymenialdisine, 28o (PubChem CID 135499824) has the molecular formula C₁₇H₁₄ClN₅O and a molecular weight of 339.79 g/mol. Its IUPAC name is (5E)-7-chloro-5-(pyridin-4-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

Molecular Properties

• Compound Name: Hymenialdisine, 28o
• PubChem CID: 135499824
• Molecular Formula: C₁₇H₁₄ClN₅O
• Molecular Weight: 339.79 g/mol
• Exact Mass: 339.09
• IUPAC Name: (5E)-7-chloro-5-(pyridin-4-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one
• SMILES: O=C1NCC/C(=N\Nc2ccncc2)c2c1[nH]c1ccc(Cl)cc21
• InChI: InChI=1S/C17H14ClN5O/c18-10-1-2-13-12(9-10)15-14(5-8-20-17(24)16(15)21-13)23-22-11-3-6-19-7-4-11/h1-4,6-7,9,21H,5,8H2,(H,19,22)(H,20,24)/b23-14+
• InChIKey: ZNNLDTASWRREPM-OEAKJJBVSA-N
• XLogP: 3.17
• TPSA: 82.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.79
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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, 28o?

The IUPAC name of Hymenialdisine, 28o (CID 135499824) is (5E)-7-chloro-5-(pyridin-4-ylhydrazinylidene)-2,3,4,10-tetrahydroazepino[3,4-b]indol-1-one.

What is the SMILES notation for Hymenialdisine, 28o?

The canonical SMILES for Hymenialdisine, 28o is O=C1NCC/C(=N\Nc2ccncc2)c2c1[nH]c1ccc(Cl)cc21.

What is the InChIKey of Hymenialdisine, 28o?

The InChIKey is ZNNLDTASWRREPM-OEAKJJBVSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-10-1-2-13-12(9-10)15-14(5-8-20-17(24)16(15)21-13)23-22-11-3-6-19-7-4-11/h1-4,6-7,9,21H,5,8H2,(H,19,22)(H,20,24)/b23-14+.

What are the key properties of Hymenialdisine, 28o?

Hymenialdisine, 28o has a molecular weight of 339.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Hymenialdisine, 28o is sourced from PubChem (CID 135499824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135499824 — identifiers, structure, computed properties (public domain)

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