methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide

C21H32FIN4O2 — CID 111972615

About methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide

methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide (PubChem CID 111972615) has the molecular formula C21H32FIN4O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
• PubChem CID: 111972615
• Molecular Formula: C21H32FIN4O2
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.16
• IUPAC Name: methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
• SMILES: CCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C21H31FN4O2.HI/c1-3-23-21(24-12-7-5-4-6-8-20(27)28-2)25-13-11-16-15-26-19-10-9-17(22)14-18(16)19;/h9-10,14-15,26H,3-8,11-13H2,1-2H3,(H2,23,24,25);1H
• InChIKey: DLZHWGHRVHMCHK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 78.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?

The IUPAC name of methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide (CID 111972615) is methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide.

What is the SMILES notation for methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?

The canonical SMILES for methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide is CCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccc(F)cc12.I.

What is the InChIKey of methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?

The InChIKey is DLZHWGHRVHMCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2.HI/c1-3-23-21(24-12-7-5-4-6-8-20(27)28-2)25-13-11-16-15-26-19-10-9-17(22)14-18(16)19;/h9-10,14-15,26H,3-8,11-13H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?

methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111972615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).