1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide

C14H19N3O3S — CID 107917628

IUPAC1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide
SMILESCCS(=O)(=O)CCCn1ccc2ccc(/C(N)=N/O)cc21
InChIInChI=1S/C14H19N3O3S/c1-2-21(19,20)9-3-7-17-8-6-11-4-5-12(10-13(11)17)14(15)16-18/h4-6,8,10,18H,2-3,7,9H2,1H3,(H2,15,16)
InChIKeyTUGVTGPMELATDQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.56
Rot. Bonds6

About 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide

1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide (PubChem CID 107917628) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide
PubChem CID107917628
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide
SMILESCCS(=O)(=O)CCCn1ccc2ccc(/C(N)=N/O)cc21
InChIInChI=1S/C14H19N3O3S/c1-2-21(19,20)9-3-7-17-8-6-11-4-5-12(10-13(11)17)14(15)16-18/h4-6,8,10,18H,2-3,7,9H2,1H3,(H2,15,16)
InChIKeyTUGVTGPMELATDQ-UHFFFAOYSA-N
XLogP1.56
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.56
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

N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide
CID 107917533
1-(cyclopentylmethyl)-N'-hydroxyindole-6-carboximidamide
CID 107917535
1-(3-ethylsulfonylpropyl)indole
CID 65097244
N'-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboximidamide
CID 162366396
N'-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]indole-6-carboximidamide
CID 107917531
N'-hydroxy-1-(oxolan-2-ylmethyl)indole-6-carboximidamide
CID 107917557
5-chloro-1-(3-ethylsulfonylpropyl)indole
CID 116623147
1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide
CID 107917634
1-(3-ethylsulfonylpropyl)-5-methoxyindole
CID 116619453
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639
6-bromo-1-(3-methylsulfonylpropyl)indole
CID 116621947
N'-hydroxy-1-(2-pyrrolidin-1-ylethyl)indole-5-carboximidamide
CID 107920810

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide?
The IUPAC name of 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide (CID 107917628) is 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide is CCS(=O)(=O)CCCn1ccc2ccc(/C(N)=N/O)cc21.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide?
The InChIKey is TUGVTGPMELATDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-21(19,20)9-3-7-17-8-6-11-4-5-12(10-13(11)17)14(15)16-18/h4-6,8,10,18H,2-3,7,9H2,1H3,(H2,15,16).
What are the key properties of 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide?
1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide has a molecular weight of 309.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide is sourced from PubChem (CID 107917628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).