1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H24F3IN4 — CID 109471898

IUPAC1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)N1CCc2ccccc21.I
InChIInChI=1S/C16H23F3N4.HI/c1-12(23-10-7-13-5-3-4-6-14(13)23)11-22-15(20-2)21-9-8-16(17,18)19;/h3-6,12H,7-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyFMCBHZBGPBSRGE-UHFFFAOYSA-N
MW456.29 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471898) has the molecular formula C16H24F3IN4 and a molecular weight of 456.29 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471898
Molecular FormulaC16H24F3IN4
Molecular Weight456.29 g/mol
Exact Mass456.10
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)N1CCc2ccccc21.I
InChIInChI=1S/C16H23F3N4.HI/c1-12(23-10-7-13-5-3-4-6-14(13)23)11-22-15(20-2)21-9-8-16(17,18)19;/h3-6,12H,7-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyFMCBHZBGPBSRGE-UHFFFAOYSA-N
XLogP3.17
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-(2,3-dihydroindol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974361
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192975
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914603
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651291
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258856
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,3-dihydroindol-1-yl)propyl]-2-methylguanidine
CID 111391093
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904635
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314648
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531205
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954203
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317938
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471898) is 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC(C)N1CCc2ccccc21.I.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FMCBHZBGPBSRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4.HI/c1-12(23-10-7-13-5-3-4-6-14(13)23)11-22-15(20-2)21-9-8-16(17,18)19;/h3-6,12H,7-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 456.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).