2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C23H29FIN5O2 — CID 111887856

IUPAC2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C23H28FN5O2.HI/c1-3-25-23(26-11-10-17-14-27-21-12-18(24)6-9-20(17)21)29-15-22(30)28-13-16-4-7-19(31-2)8-5-16;/h4-9,12,14,27H,3,10-11,13,15H2,1-2H3,(H,28,30)(H2,25,26,29);1H
InChIKeyZWGHBXSROFDCGC-UHFFFAOYSA-N
MW553.42 g/mol
LogP3.35
Rot. Bonds9

About 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111887856) has the molecular formula C23H29FIN5O2 and a molecular weight of 553.42 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111887856
Molecular FormulaC23H29FIN5O2
Molecular Weight553.42 g/mol
Exact Mass553.14
IUPAC Name2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C23H28FN5O2.HI/c1-3-25-23(26-11-10-17-14-27-21-12-18(24)6-9-20(17)21)29-15-22(30)28-13-16-4-7-19(31-2)8-5-16;/h4-9,12,14,27H,3,10-11,13,15H2,1-2H3,(H,28,30)(H2,25,26,29);1H
InChIKeyZWGHBXSROFDCGC-UHFFFAOYSA-N
XLogP3.35
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.42
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111972446
2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111888554
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256
N-cyclopropyl-2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]acetamide
CID 111887809
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111362865
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377466
3-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111888210
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377467
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111972304
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111889163

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111887856) is 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCCc1c[nH]c2cc(F)ccc12.I.
What is the InChIKey of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is ZWGHBXSROFDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2.HI/c1-3-25-23(26-11-10-17-14-27-21-12-18(24)6-9-20(17)21)29-15-22(30)28-13-16-4-7-19(31-2)8-5-16;/h4-9,12,14,27H,3,10-11,13,15H2,1-2H3,(H,28,30)(H2,25,26,29);1H.
What are the key properties of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 553.42 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111887856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).