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

C22H27FIN5O2 — CID 111888554

IUPAC2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(=O)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H26FN5O2.HI/c1-24-22(25-10-9-16-13-26-20-11-17(23)5-8-19(16)20)28-14-21(29)27-12-15-3-6-18(30-2)7-4-15;/h3-8,11,13,26H,9-10,12,14H2,1-2H3,(H,27,29)(H2,24,25,28);1H
InChIKeyRSLKRAZUFJYBHZ-UHFFFAOYSA-N
MW539.39 g/mol
LogP2.96
Rot. Bonds8

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

2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111888554) has the molecular formula C22H27FIN5O2 and a molecular weight of 539.39 g/mol. Its IUPAC name is 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111888554
Molecular FormulaC22H27FIN5O2
Molecular Weight539.39 g/mol
Exact Mass539.12
IUPAC Name2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(=O)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H26FN5O2.HI/c1-24-22(25-10-9-16-13-26-20-11-17(23)5-8-19(16)20)28-14-21(29)27-12-15-3-6-18(30-2)7-4-15;/h3-8,11,13,26H,9-10,12,14H2,1-2H3,(H,27,29)(H2,24,25,28);1H
InChIKeyRSLKRAZUFJYBHZ-UHFFFAOYSA-N
XLogP2.96
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 52.96
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-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111887856
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111200658
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111887712
2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111888898
N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111887666
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888769
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111972446
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368165
2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111972523
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889098
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111972956

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111888554) is 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC(=O)NCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is RSLKRAZUFJYBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2.HI/c1-24-22(25-10-9-16-13-26-20-11-17(23)5-8-19(16)20)28-14-21(29)27-12-15-3-6-18(30-2)7-4-15;/h3-8,11,13,26H,9-10,12,14H2,1-2H3,(H,27,29)(H2,24,25,28);1H.
What are the key properties of 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 539.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111888554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).