2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H23IN4S — CID 111260288

IUPAC2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)NCc1cccs1.I
InChIInChI=1S/C18H22N4S.HI/c1-13-5-3-7-16-17(13)14(11-21-16)8-9-20-18(19-2)22-12-15-6-4-10-23-15;/h3-7,10-11,21H,8-9,12H2,1-2H3,(H2,19,20,22);1H
InChIKeyOQVLMLJFCLAQJG-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.06
Rot. Bonds5

About 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111260288) has the molecular formula C18H23IN4S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111260288
Molecular FormulaC18H23IN4S
Molecular Weight454.38 g/mol
Exact Mass454.07
IUPAC Name2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2cccc(C)c12)NCc1cccs1.I
InChIInChI=1S/C18H22N4S.HI/c1-13-5-3-7-16-17(13)14(11-21-16)8-9-20-18(19-2)22-12-15-6-4-10-23-15;/h3-7,10-11,21H,8-9,12H2,1-2H3,(H2,19,20,22);1H
InChIKeyOQVLMLJFCLAQJG-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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111233507
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-pentylguanidine;hydroiodide
CID 111129462
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109430745
N,N-dimethyl-2-[[[2-(4-methyl-1H-indol-3-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111862975
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837140
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111607766
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887478
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949844
2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257495
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111400164
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109419875
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260212

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111260288) is 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2cccc(C)c12)NCc1cccs1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OQVLMLJFCLAQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S.HI/c1-13-5-3-7-16-17(13)14(11-21-16)8-9-20-18(19-2)22-12-15-6-4-10-23-15;/h3-7,10-11,21H,8-9,12H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)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 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111260288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).