1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C19H29FIN5 — CID 111888512

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C19H28FN5.HI/c1-21-19(22-8-4-12-25-10-2-3-11-25)23-9-7-15-14-24-18-13-16(20)5-6-17(15)18;/h5-6,13-14,24H,2-4,7-12H2,1H3,(H2,21,22,23);1H
InChIKeyMPCLZALVHDTQHV-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.12
Rot. Bonds7

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111888512) has the molecular formula C19H29FIN5 and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111888512
Molecular FormulaC19H29FIN5
Molecular Weight473.38 g/mol
Exact Mass473.15
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1)NCCc1c[nH]c2cc(F)ccc12.I
InChIInChI=1S/C19H28FN5.HI/c1-21-19(22-8-4-12-25-10-2-3-11-25)23-9-7-15-14-24-18-13-16(20)5-6-17(15)18;/h5-6,13-14,24H,2-4,7-12H2,1H3,(H2,21,22,23);1H
InChIKeyMPCLZALVHDTQHV-UHFFFAOYSA-N
XLogP3.12
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111888114
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111888866
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111888500
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111566957
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111888170
1-[3-(dimethylamino)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888705
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111888501
1-[3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111887700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111888512) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCN1CCCC1)NCCc1c[nH]c2cc(F)ccc12.I.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is MPCLZALVHDTQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5.HI/c1-21-19(22-8-4-12-25-10-2-3-11-25)23-9-7-15-14-24-18-13-16(20)5-6-17(15)18;/h5-6,13-14,24H,2-4,7-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111888512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).