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

C18H23IN4S — CID 110997474

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C)s1.I
InChIInChI=1S/C18H22N4S.HI/c1-13-7-8-15(23-13)12-22-18(19-2)20-10-9-14-11-21-17-6-4-3-5-16(14)17;/h3-8,11,21H,9-10,12H2,1-2H3,(H2,19,20,22);1H
InChIKeySDHCOUWSGCOGAQ-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.06
Rot. Bonds5

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110997474) has the molecular formula C18H23IN4S and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID110997474
Molecular FormulaC18H23IN4S
Molecular Weight454.38 g/mol
Exact Mass454.07
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C)s1.I
InChIInChI=1S/C18H22N4S.HI/c1-13-7-8-15(23-13)12-22-18(19-2)20-10-9-14-11-21-17-6-4-3-5-16(14)17;/h3-8,11,21H,9-10,12H2,1-2H3,(H2,19,20,22);1H
InChIKeySDHCOUWSGCOGAQ-UHFFFAOYSA-N
XLogP4.06
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.06
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'}

Analyze 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
2-(1H-indol-3-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2996929
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110996484
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111509738
1-[(2,5-difluorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779722
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298
1-(2-bromoprop-2-enyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119116749
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584561
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111592834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 110997474) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(C)s1.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SDHCOUWSGCOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S.HI/c1-13-7-8-15(23-13)12-22-18(19-2)20-10-9-14-11-21-17-6-4-3-5-16(14)17;/h3-8,11,21H,9-10,12H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 454.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110997474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).