N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide

C20H29FIN5O — CID 111973267

About N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide (PubChem CID 111973267) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide
• PubChem CID: 111973267
• Molecular Formula: C20H29FIN5O
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide
• SMILES: CCN/C(=N\CCCC(=O)NC1CC1)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C20H28FN5O.HI/c1-2-22-20(23-10-3-4-19(27)26-16-6-7-16)24-11-9-14-13-25-18-8-5-15(21)12-17(14)18;/h5,8,12-13,16,25H,2-4,6-7,9-11H2,1H3,(H,26,27)(H2,22,23,24);1H
• InChIKey: POUOLZLQUXNLKS-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 81.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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 N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide?

The IUPAC name of N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide (CID 111973267) is N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide.

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

The canonical SMILES for N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide is CCN/C(=N\CCCC(=O)NC1CC1)NCCc1c[nH]c2ccc(F)cc12.I.

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

The InChIKey is POUOLZLQUXNLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-2-22-20(23-10-3-4-19(27)26-16-6-7-16)24-11-9-14-13-25-18-8-5-15(21)12-17(14)18;/h5,8,12-13,16,25H,2-4,6-7,9-11H2,1H3,(H,26,27)(H2,22,23,24);1H.

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

N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 111973267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).