2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H30IN5O3 — CID 110050653

About 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110050653) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110050653
• Molecular Formula: C22H30IN5O3
• Molecular Weight: 539.42 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1cccc2[nH]cc(CCN/C(=N/CC(=O)N(C)C)NCCc3ccco3)c12.I
• InChI: InChI=1S/C22H29N5O3.HI/c1-27(2)20(28)15-26-22(24-12-10-17-6-5-13-30-17)23-11-9-16-14-25-18-7-4-8-19(29-3)21(16)18;/h4-8,13-14,25H,9-12,15H2,1-3H3,(H2,23,24,26);1H
• InChIKey: ISQUCGCDBCGVFE-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 94.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110050653) is 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1cccc2[nH]cc(CCN/C(=N/CC(=O)N(C)C)NCCc3ccco3)c12.I.

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

The InChIKey is ISQUCGCDBCGVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-27(2)20(28)15-26-22(24-12-10-17-6-5-13-30-17)23-11-9-16-14-25-18-7-4-8-19(29-3)21(16)18;/h4-8,13-14,25H,9-12,15H2,1-3H3,(H2,23,24,26);1H.

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

2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110050653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).