N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide

C19H21FIN3O2 — CID 119116479

IUPACN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(F)cc2c1OCOC2)N1CCc2ccccc21.I
InChIInChI=1S/C19H20FN3O2.HI/c1-21-19(23-7-6-13-4-2-3-5-17(13)23)22-10-14-8-16(20)9-15-11-24-12-25-18(14)15;/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,22);1H
InChIKeyCLBGTLLDEDSLHJ-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.45
Rot. Bonds2

About N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 119116479) has the molecular formula C19H21FIN3O2 and a molecular weight of 469.30 g/mol. Its IUPAC name is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID119116479
Molecular FormulaC19H21FIN3O2
Molecular Weight469.30 g/mol
Exact Mass469.07
IUPAC NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(F)cc2c1OCOC2)N1CCc2ccccc21.I
InChIInChI=1S/C19H20FN3O2.HI/c1-21-19(23-7-6-13-4-2-3-5-17(13)23)22-10-14-8-16(20)9-15-11-24-12-25-18(14)15;/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,22);1H
InChIKeyCLBGTLLDEDSLHJ-UHFFFAOYSA-N
XLogP3.45
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 119115719
1-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532
methyl 1-[N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131171
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 119131007
N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983986
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177724
N-(furan-2-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984232
N-(furan-3-ylmethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 119116402
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263513
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984294
N'-methyl-N-(2-piperidin-1-ylethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984997
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 119116479) is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide is C/N=C(\NCc1cc(F)cc2c1OCOC2)N1CCc2ccccc21.I.
What is the InChIKey of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is CLBGTLLDEDSLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2.HI/c1-21-19(23-7-6-13-4-2-3-5-17(13)23)22-10-14-8-16(20)9-15-11-24-12-25-18(14)15;/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,22);1H.
What are the key properties of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 469.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119116479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).