2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine

C17H17N5O2S — CID 155811139

IUPAC2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2/C=N/N=C(N)N)cc1
InChIInChI=1S/C17H17N5O2S/c1-25(23,24)12-8-6-11(7-9-12)16-14(10-20-22-17(18)19)13-4-2-3-5-15(13)21-16/h2-10,21H,1H3,(H4,18,19,22)/b20-10+
InChIKeyZUTUSTKJCILNJW-KEBDBYFISA-N
MW355.42 g/mol
LogP1.85
Rot. Bonds4

About 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine

2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine (PubChem CID 155811139) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine
PubChem CID155811139
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine
SMILESCS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2/C=N/N=C(N)N)cc1
InChIInChI=1S/C17H17N5O2S/c1-25(23,24)12-8-6-11(7-9-12)16-14(10-20-22-17(18)19)13-4-2-3-5-15(13)21-16/h2-10,21H,1H3,(H4,18,19,22)/b20-10+
InChIKeyZUTUSTKJCILNJW-KEBDBYFISA-N
XLogP1.85
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-[5-methyl-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]urea
CID 155817006
2-(4-methylsulfonylphenyl)-3-pyrimidin-5-yl-1H-indole
CID 70341361
(NZ)-N-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]hydroxylamine
CID 136702122
N-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
CID 136852078
4-hydroxy-N'-[(2-methyl-1H-indol-3-yl)methylideneamino]benzenecarboximidamide
CID 136656724
N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline
CID 146015166
3-(4-methylsulfonylphenyl)-1H-indazole
CID 72895811
N-(4-methylphenyl)-N'-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]oxamide
CID 135785163
2-[(2,6-dimethylphenyl)methylideneamino]guanidine
CID 72725816
N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine
CID 139216022
N-(4-methylphenyl)sulfonyl-2-phenyl-1H-indole-3-carboxamide
CID 162411750
(2Z)-2-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135778125

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine (CID 155811139) is 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine is CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2/C=N/N=C(N)N)cc1.
What is the InChIKey of 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine?
The InChIKey is ZUTUSTKJCILNJW-KEBDBYFISA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-25(23,24)12-8-6-11(7-9-12)16-14(10-20-22-17(18)19)13-4-2-3-5-15(13)21-16/h2-10,21H,1H3,(H4,18,19,22)/b20-10+.
What are the key properties of 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine?
2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine has a molecular weight of 355.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]guanidine is sourced from PubChem (CID 155811139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).