1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine

C19H23N5O2S — CID 110996065

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23N5O2S/c1-21-19(24-12-14-6-8-16(9-7-14)27(20,25)26)22-11-10-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,23H,10-12H2,1H3,(H2,20,25,26)(H2,21,22,24)
InChIKeyHDYCBFWFFBSDNA-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.72
Rot. Bonds6

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

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 110996065) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID110996065
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23N5O2S/c1-21-19(24-12-14-6-8-16(9-7-14)27(20,25)26)22-11-10-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,23H,10-12H2,1H3,(H2,20,25,26)(H2,21,22,24)
InChIKeyHDYCBFWFFBSDNA-UHFFFAOYSA-N
XLogP1.72
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.72
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

4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
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-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111833965
1-[2-(1H-indol-3-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110996132
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110995813
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111833964
1-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 86812869
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (CID 110996065) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is HDYCBFWFFBSDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-21-19(24-12-14-6-8-16(9-7-14)27(20,25)26)22-11-10-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,23H,10-12H2,1H3,(H2,20,25,26)(H2,21,22,24).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 385.49 g/mol, XLogP of 1.72, 6 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-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 110996065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).