1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C19H29ClIN5 — CID 111783530

IUPAC1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCc1c[nH]c2ccc(Cl)cc12.I
InChIInChI=1S/C19H28ClN5.HI/c1-3-25-10-4-5-16(25)13-24-19(21-2)22-9-8-14-12-23-18-7-6-15(20)11-17(14)18;/h6-7,11-12,16,23H,3-5,8-10,13H2,1-2H3,(H2,21,22,24);1H
InChIKeyZSGUDJOBQWTVOB-UHFFFAOYSA-N
MW489.83 g/mol
LogP3.63
Rot. Bonds6

About 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111783530) has the molecular formula C19H29ClIN5 and a molecular weight of 489.83 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111783530
Molecular FormulaC19H29ClIN5
Molecular Weight489.83 g/mol
Exact Mass489.12
IUPAC Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCc1c[nH]c2ccc(Cl)cc12.I
InChIInChI=1S/C19H28ClN5.HI/c1-3-25-10-4-5-16(25)13-24-19(21-2)22-9-8-14-12-23-18-7-6-15(20)11-17(14)18;/h6-7,11-12,16,23H,3-5,8-10,13H2,1-2H3,(H2,21,22,24);1H
InChIKeyZSGUDJOBQWTVOB-UHFFFAOYSA-N
XLogP3.63
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.83
LogP ≤ 53.63
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111260518
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111972827
6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 141109799
4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111261305
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786323
1-[(2,5-difluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783554
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111890325
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972392
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111169085
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111973165
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
4-[[[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111890284

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111783530) is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCc1c[nH]c2ccc(Cl)cc12.I.
What is the InChIKey of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZSGUDJOBQWTVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5.HI/c1-3-25-10-4-5-16(25)13-24-19(21-2)22-9-8-14-12-23-18-7-6-15(20)11-17(14)18;/h6-7,11-12,16,23H,3-5,8-10,13H2,1-2H3,(H2,21,22,24);1H.
What are the key properties of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111783530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).