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

C18H29IN4S — CID 111629449

IUPAC2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCc1c(C)[nH]c2ccccc12.I
InChIInChI=1S/C18H28N4S.HI/c1-14-15(16-8-4-5-9-17(16)22-14)10-12-21-18(19-2)20-11-6-7-13-23-3;/h4-5,8-9,22H,6-7,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyBNKWRIOIBPSEFN-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.95
Rot. Bonds8

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

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629449) has the molecular formula C18H29IN4S and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629449
Molecular FormulaC18H29IN4S
Molecular Weight460.43 g/mol
Exact Mass460.12
IUPAC Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCc1c(C)[nH]c2ccccc12.I
InChIInChI=1S/C18H28N4S.HI/c1-14-15(16-8-4-5-9-17(16)22-14)10-12-21-18(19-2)20-11-6-7-13-23-3;/h4-5,8-9,22H,6-7,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyBNKWRIOIBPSEFN-UHFFFAOYSA-N
XLogP3.95
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110975381
2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110978462
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612022
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110941362
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111240301
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 110981811
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351457
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934519
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 119156636
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941129
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111580800
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629449) is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCCc1c(C)[nH]c2ccccc12.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is BNKWRIOIBPSEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S.HI/c1-14-15(16-8-4-5-9-17(16)22-14)10-12-21-18(19-2)20-11-6-7-13-23-3;/h4-5,8-9,22H,6-7,10-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 460.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).