1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C23H31N5O2S — CID 110995813

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C23H31N5O2S/c1-17(2)28-31(29,30)16-20-9-5-4-8-18(20)14-27-23(24-3)25-13-12-19-15-26-22-11-7-6-10-21(19)22/h4-11,15,17,26,28H,12-14,16H2,1-3H3,(H2,24,25,27)
InChIKeyCJAWRDNXHWILBJ-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.90
Rot. Bonds9

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 110995813) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID110995813
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C23H31N5O2S/c1-17(2)28-31(29,30)16-20-9-5-4-8-18(20)14-27-23(24-3)25-13-12-19-15-26-22-11-7-6-10-21(19)22/h4-11,15,17,26,28H,12-14,16H2,1-3H3,(H2,24,25,27)
InChIKeyCJAWRDNXHWILBJ-UHFFFAOYSA-N
XLogP2.90
TPSA98.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111361890
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196513
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110996215
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 110996065
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-(1H-indol-3-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584561
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905737
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111379907

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 110995813) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccccc1CS(=O)(=O)NC(C)C.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is CJAWRDNXHWILBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-17(2)28-31(29,30)16-20-9-5-4-8-18(20)14-27-23(24-3)25-13-12-19-15-26-22-11-7-6-10-21(19)22/h4-11,15,17,26,28H,12-14,16H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 441.60 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110995813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).