1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

C21H32N4OS — CID 109439447

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H32N4OS/c1-3-27(26)18-10-6-9-17(14-18)25-21(22-2)23-13-7-8-16-15-24-20-12-5-4-11-19(16)20/h4-5,11-12,15,17-18,24H,3,6-10,13-14H2,1-2H3,(H2,22,23,25)
InChIKeyAIQKMGORIWYIGU-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.35
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (PubChem CID 109439447) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
PubChem CID109439447
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H32N4OS/c1-3-27(26)18-10-6-9-17(14-18)25-21(22-2)23-13-7-8-16-15-24-20-12-5-4-11-19(16)20/h4-5,11-12,15,17-18,24H,3,6-10,13-14H2,1-2H3,(H2,22,23,25)
InChIKeyAIQKMGORIWYIGU-UHFFFAOYSA-N
XLogP3.35
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.35
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 109438355
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 109440287
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109436985
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111984168
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438213
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439590
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111988908
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111984187
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438926

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (CID 109439447) is 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The InChIKey is AIQKMGORIWYIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-3-27(26)18-10-6-9-17(14-18)25-21(22-2)23-13-7-8-16-15-24-20-12-5-4-11-19(16)20/h4-5,11-12,15,17-18,24H,3,6-10,13-14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine has a molecular weight of 388.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 109439447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).