N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide

C12H15N3O3S — CID 107917533

IUPACN'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide
SMILESCS(=O)(=O)CCn1ccc2ccc(/C(N)=N/O)cc21
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)7-6-15-5-4-9-2-3-10(8-11(9)15)12(13)14-16/h2-5,8,16H,6-7H2,1H3,(H2,13,14)
InChIKeyLXJXKPUPSSNGGA-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.78
Rot. Bonds4

About N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide

N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide (PubChem CID 107917533) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide
PubChem CID107917533
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide
SMILESCS(=O)(=O)CCn1ccc2ccc(/C(N)=N/O)cc21
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)7-6-15-5-4-9-2-3-10(8-11(9)15)12(13)14-16/h2-5,8,16H,6-7H2,1H3,(H2,13,14)
InChIKeyLXJXKPUPSSNGGA-UHFFFAOYSA-N
XLogP0.78
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide
CID 107917628
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
6-bromo-1-(2-methylsulfonylethyl)indole
CID 116621937
1-(cyclopentylmethyl)-N'-hydroxyindole-6-carboximidamide
CID 107917535
N'-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboximidamide
CID 162366396
N'-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]indole-6-carboximidamide
CID 107917531
1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide
CID 107917634
1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
CID 106716870
6-bromo-1-(3-methylsulfonylpropyl)indole
CID 116621947
N'-hydroxy-1-(oxolan-2-ylmethyl)indole-6-carboximidamide
CID 107917557
N'-hydroxy-1-(2-pyrrolidin-1-ylethyl)indole-5-carboximidamide
CID 107920810
N'-hydroxy-1-(2-pyrazol-1-ylethyl)indole-5-carboximidamide
CID 107920822

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide?
The IUPAC name of N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide (CID 107917533) is N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide is CS(=O)(=O)CCn1ccc2ccc(/C(N)=N/O)cc21.
What is the InChIKey of N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide?
The InChIKey is LXJXKPUPSSNGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19(17,18)7-6-15-5-4-9-2-3-10(8-11(9)15)12(13)14-16/h2-5,8,16H,6-7H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide?
N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide has a molecular weight of 281.34 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide is sourced from PubChem (CID 107917533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).