2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

C17H25FIN5O — CID 111972523

IUPAC2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C17H24FN5O.HI/c1-3-7-20-16(24)11-23-17(19-2)21-8-6-12-10-22-15-5-4-13(18)9-14(12)15;/h4-5,9-10,22H,3,6-8,11H2,1-2H3,(H,20,24)(H2,19,21,23);1H
InChIKeyGVTBJLLIGHASSA-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.16
Rot. Bonds7

About 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 111972523) has the molecular formula C17H25FIN5O and a molecular weight of 461.32 g/mol. Its IUPAC name is 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID111972523
Molecular FormulaC17H25FIN5O
Molecular Weight461.32 g/mol
Exact Mass461.11
IUPAC Name2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12.I
InChIInChI=1S/C17H24FN5O.HI/c1-3-7-20-16(24)11-23-17(19-2)21-8-6-12-10-22-15-5-4-13(18)9-14(12)15;/h4-5,9-10,22H,3,6-8,11H2,1-2H3,(H,20,24)(H2,19,21,23);1H
InChIKeyGVTBJLLIGHASSA-UHFFFAOYSA-N
XLogP2.16
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.16
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

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111972304
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111788823
N-benzyl-N-ethyl-2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111972425
2-(5-fluoro-1H-indol-3-yl)-N-propylacetamide
CID 110700222
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111972695
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972792

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (CID 111972523) is 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)NCCc1c[nH]c2ccc(F)cc12.I.
What is the InChIKey of 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is GVTBJLLIGHASSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O.HI/c1-3-7-20-16(24)11-23-17(19-2)21-8-6-12-10-22-15-5-4-13(18)9-14(12)15;/h4-5,9-10,22H,3,6-8,11H2,1-2H3,(H,20,24)(H2,19,21,23);1H.
What are the key properties of 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 461.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111972523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).