2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H34FIN6O2 — CID 111547780

About 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111547780) has the molecular formula C22H34FIN6O2 and a molecular weight of 560.46 g/mol. Its IUPAC name is 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111547780
• Molecular Formula: C22H34FIN6O2
• Molecular Weight: 560.46 g/mol
• Exact Mass: 560.18
• IUPAC Name: 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C22H33FN6O2.HI/c1-28(2)21(30)16-27-22(24-7-3-9-29-10-12-31-13-11-29)25-8-6-17-15-26-20-5-4-18(23)14-19(17)20;/h4-5,14-15,26H,3,6-13,16H2,1-2H3,(H2,24,25,27);1H
• InChIKey: CBWBFNJISJNSPV-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 84.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111547780) is 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCCc1c[nH]c2ccc(F)cc12.I.

What is the InChIKey of 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is CBWBFNJISJNSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6O2.HI/c1-28(2)21(30)16-27-22(24-7-3-9-29-10-12-31-13-11-29)25-8-6-17-15-26-20-5-4-18(23)14-19(17)20;/h4-5,14-15,26H,3,6-13,16H2,1-2H3,(H2,24,25,27);1H.

What are the key properties of 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 560.46 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(5-fluoro-1H-indol-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111547780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).