1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C18H27FIN5 — CID 111972827

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCCN1C.I
InChIInChI=1S/C18H26FN5.HI/c1-20-18(23-12-15-4-3-9-24(15)2)21-8-7-13-11-22-17-6-5-14(19)10-16(13)17;/h5-6,10-11,15,22H,3-4,7-9,12H2,1-2H3,(H2,20,21,23);1H
InChIKeySSBHRZXQLRQJJT-UHFFFAOYSA-N
MW459.35 g/mol
LogP2.73
Rot. Bonds5

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111972827) has the molecular formula C18H27FIN5 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111972827
Molecular FormulaC18H27FIN5
Molecular Weight459.35 g/mol
Exact Mass459.13
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCCN1C.I
InChIInChI=1S/C18H26FN5.HI/c1-20-18(23-12-15-4-3-9-24(15)2)21-8-7-13-11-22-17-6-5-14(19)10-16(13)17;/h5-6,10-11,15,22H,3-4,7-9,12H2,1-2H3,(H2,20,21,23);1H
InChIKeySSBHRZXQLRQJJT-UHFFFAOYSA-N
XLogP2.73
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 52.73
H-Bond Donors ≤ 53
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]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973165
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972392
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111972274
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783530
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111544590
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111973498
1-tert-butyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111547136
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111972126
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111972827) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCCN1C.I.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SSBHRZXQLRQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5.HI/c1-20-18(23-12-15-4-3-9-24(15)2)21-8-7-13-11-22-17-6-5-14(19)10-16(13)17;/h5-6,10-11,15,22H,3-4,7-9,12H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111972827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).