1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide

C14H12ClN3OS — CID 107919516

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide
SMILESN/C(=N/O)c1cccc2c1ccn2Cc1ccc(Cl)s1
InChIInChI=1S/C14H12ClN3OS/c15-13-5-4-9(20-13)8-18-7-6-10-11(14(16)17-19)2-1-3-12(10)18/h1-7,19H,8H2,(H2,16,17)
InChIKeyLLYUHVUJQGZIBK-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.50
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide

1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide (PubChem CID 107919516) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide
PubChem CID107919516
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide
SMILESN/C(=N/O)c1cccc2c1ccn2Cc1ccc(Cl)s1
InChIInChI=1S/C14H12ClN3OS/c15-13-5-4-9(20-13)8-18-7-6-10-11(14(16)17-19)2-1-3-12(10)18/h1-7,19H,8H2,(H2,16,17)
InChIKeyLLYUHVUJQGZIBK-UHFFFAOYSA-N
XLogP3.50
TPSA63.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.50
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-2-oxopyridine-3-carboximidamide
CID 107018025
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]indole
CID 116626089
1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide
CID 107919513
2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid
CID 173101260
N'-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-4-carboximidamide
CID 107919541
1-(2-cyclopropylethyl)-N'-hydroxyindole-4-carboximidamide
CID 114015889
N'-hydroxy-1-(2-pyrazol-1-ylethyl)indole-4-carboximidamide
CID 107919584
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 61442073
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904227
1-[(5-chlorothiophen-2-yl)methyl]indol-5-amine
CID 43165363
1-[(2-chlorophenyl)methyl]-N'-hydroxyindole-3-carboximidamide
CID 3815703

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide (CID 107919516) is 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide is N/C(=N/O)c1cccc2c1ccn2Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide?
The InChIKey is LLYUHVUJQGZIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-13-5-4-9(20-13)8-18-7-6-10-11(14(16)17-19)2-1-3-12(10)18/h1-7,19H,8H2,(H2,16,17).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide?
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide has a molecular weight of 305.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide is sourced from PubChem (CID 107919516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).