N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide

C23H29FIN5O — CID 111186041

IUPACN-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H28FN5O.HI/c1-2-25-23(26-10-9-17-16-27-20-15-18(24)7-8-19(17)20)29-13-11-28(12-14-29)21-5-3-4-6-22(21)30;/h3-8,15-16,27,30H,2,9-14H2,1H3,(H,25,26);1H
InChIKeySWYISFJYPFXJEW-UHFFFAOYSA-N
MW537.42 g/mol
LogP3.96
Rot. Bonds5

About N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111186041) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111186041
Molecular FormulaC23H29FIN5O
Molecular Weight537.42 g/mol
Exact Mass537.14
IUPAC NameN-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C23H28FN5O.HI/c1-2-25-23(26-10-9-17-16-27-20-15-18(24)7-8-19(17)20)29-13-11-28(12-14-29)21-5-3-4-6-22(21)30;/h3-8,15-16,27,30H,2,9-14H2,1H3,(H,25,26);1H
InChIKeySWYISFJYPFXJEW-UHFFFAOYSA-N
XLogP3.96
TPSA66.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 53.96
H-Bond Donors ≤ 53
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

N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111185314
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447566
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743129
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111184476
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111185675
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111888608
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
4-ethoxy-N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111958119
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111546440
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111185614
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111186041) is N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1c[nH]c2cc(F)ccc12)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SWYISFJYPFXJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-2-25-23(26-10-9-17-16-27-20-15-18(24)7-8-19(17)20)29-13-11-28(12-14-29)21-5-3-4-6-22(21)30;/h3-8,15-16,27,30H,2,9-14H2,1H3,(H,25,26);1H.
What are the key properties of N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).