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

C22H34N4OS — CID 109440287

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C22H34N4OS/c1-3-23-22(26-18-10-7-11-19(15-18)28(27)4-2)24-14-8-9-17-16-25-21-13-6-5-12-20(17)21/h5-6,12-13,16,18-19,25H,3-4,7-11,14-15H2,1-2H3,(H2,23,24,26)
InChIKeyCQJRIVRMOFPDIQ-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.74
Rot. Bonds8

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine (PubChem CID 109440287) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
PubChem CID109440287
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C22H34N4OS/c1-3-23-22(26-18-10-7-11-19(15-18)28(27)4-2)24-14-8-9-17-16-25-21-13-6-5-12-20(17)21/h5-6,12-13,16,18-19,25H,3-4,7-11,14-15H2,1-2H3,(H2,23,24,26)
InChIKeyCQJRIVRMOFPDIQ-UHFFFAOYSA-N
XLogP3.74
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.74
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-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 109439447
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 109438355
N-cyclopropyl-3-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 111985074
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 111979481
1-cyclopentyl-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110990949
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111984624
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111984660
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
CID 109440421
2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 111984330

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine (CID 109440287) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine is CCN/C(=N\CCCc1c[nH]c2ccccc12)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine?
The InChIKey is CQJRIVRMOFPDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-3-23-22(26-18-10-7-11-19(15-18)28(27)4-2)24-14-8-9-17-16-25-21-13-6-5-12-20(17)21/h5-6,12-13,16,18-19,25H,3-4,7-11,14-15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine has a molecular weight of 402.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine is sourced from PubChem (CID 109440287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).