1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide

C16H14BrN3O — CID 107917634

IUPAC1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide
SMILESN/C(=N/O)c1ccc2ccn(Cc3ccccc3Br)c2c1
InChIInChI=1S/C16H14BrN3O/c17-14-4-2-1-3-13(14)10-20-8-7-11-5-6-12(9-15(11)20)16(18)19-21/h1-9,21H,10H2,(H2,18,19)
InChIKeyJTHMQTTZIQMKOG-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.55
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide

1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide (PubChem CID 107917634) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide
PubChem CID107917634
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide
SMILESN/C(=N/O)c1ccc2ccn(Cc3ccccc3Br)c2c1
InChIInChI=1S/C16H14BrN3O/c17-14-4-2-1-3-13(14)10-20-8-7-11-5-6-12(9-15(11)20)16(18)19-21/h1-9,21H,10H2,(H2,18,19)
InChIKeyJTHMQTTZIQMKOG-UHFFFAOYSA-N
XLogP3.55
TPSA63.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-bromophenyl)methyl]-N'-hydroxyindole-5-carboximidamide
CID 107920837
N'-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboximidamide
CID 162366396
1-benzyl-N'-hydroxyindole-5-carboximidamide
CID 107920718
1-(cyclopentylmethyl)-N'-hydroxyindole-6-carboximidamide
CID 107917535
N'-hydroxy-1-[(1-methylpyrazol-4-yl)methyl]indole-6-carboximidamide
CID 107917531
1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
CID 107917358
N'-hydroxy-1-(2-methylsulfonylethyl)indole-6-carboximidamide
CID 107917533
N-hydroxy-1-[(2-sulfanylphenyl)methyl]indole-6-carboxamide
CID 90714673
N'-hydroxy-1-(pyridin-4-ylmethyl)indole-5-carboximidamide
CID 107920748
1-(3-ethylsulfonylpropyl)-N'-hydroxyindole-6-carboximidamide
CID 107917628
N'-hydroxy-1-(oxolan-2-ylmethyl)indole-6-carboximidamide
CID 107917557
N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide
CID 76903721

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide (CID 107917634) is 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide is N/C(=N/O)c1ccc2ccn(Cc3ccccc3Br)c2c1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide?
The InChIKey is JTHMQTTZIQMKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-4-2-1-3-13(14)10-20-8-7-11-5-6-12(9-15(11)20)16(18)19-21/h1-9,21H,10H2,(H2,18,19).
What are the key properties of 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide?
1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide has a molecular weight of 344.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-N'-hydroxyindole-6-carboximidamide is sourced from PubChem (CID 107917634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).