1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine

C20H25N5O2S — CID 111341321

IUPAC1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H25N5O2S/c1-22-20(24-15-16-7-9-18(10-8-16)28(21,26)27)23-12-4-13-25-14-11-17-5-2-3-6-19(17)25/h2-3,5-11,14H,4,12-13,15H2,1H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyNQAFBRRGLWSNNQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.04
Rot. Bonds7

About 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine

1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111341321) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111341321
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H25N5O2S/c1-22-20(24-15-16-7-9-18(10-8-16)28(21,26)27)23-12-4-13-25-14-11-17-5-2-3-6-19(17)25/h2-3,5-11,14H,4,12-13,15H2,1H3,(H2,21,26,27)(H2,22,23,24)
InChIKeyNQAFBRRGLWSNNQ-UHFFFAOYSA-N
XLogP2.04
TPSA101.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341141
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111201296
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341837
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111341331
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
1-(3,3-diphenylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111233611
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
1-(3-indol-1-ylpropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111341959

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (CID 111341321) is 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is NQAFBRRGLWSNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-22-20(24-15-16-7-9-18(10-8-16)28(21,26)27)23-12-4-13-25-14-11-17-5-2-3-6-19(17)25/h2-3,5-11,14H,4,12-13,15H2,1H3,(H2,21,26,27)(H2,22,23,24).
What are the key properties of 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 399.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111341321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).