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

C23H29FIN5O — CID 111888256

IUPAC2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C23H28FN5O.HI/c1-2-25-23(29-16-22(30)26-12-10-17-6-4-3-5-7-17)27-13-11-18-15-28-21-14-19(24)8-9-20(18)21;/h3-9,14-15,28H,2,10-13,16H2,1H3,(H,26,30)(H2,25,27,29);1H
InChIKeyFHSWTMTWCDRYAJ-UHFFFAOYSA-N
MW537.42 g/mol
LogP3.38
Rot. Bonds9

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

2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111888256) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111888256
Molecular FormulaC23H29FIN5O
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC Name2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C23H28FN5O.HI/c1-2-25-23(29-16-22(30)26-12-10-17-6-4-3-5-7-17)27-13-11-18-15-28-21-14-19(24)8-9-20(18)21;/h3-9,14-15,28H,2,10-13,16H2,1H3,(H,26,30)(H2,25,27,29);1H
InChIKeyFHSWTMTWCDRYAJ-UHFFFAOYSA-N
XLogP3.38
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111887856
N-cyclopropyl-2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]acetamide
CID 111887809
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111972479
3-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111888210
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111888987
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111972304
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-phenylpropanamide
CID 49409514
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111889163
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111888073
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111887827
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111888256) is 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCc1ccccc1)NCCc1c[nH]c2cc(F)ccc12.I.
What is the InChIKey of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is FHSWTMTWCDRYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-2-25-23(29-16-22(30)26-12-10-17-6-4-3-5-7-17)27-13-11-18-15-28-21-14-19(24)8-9-20(18)21;/h3-9,14-15,28H,2,10-13,16H2,1H3,(H,26,30)(H2,25,27,29);1H.
What are the key properties of 2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 2 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-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111888256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).