N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide

C23H26ClN4O3+ — CID 2309760

IUPACN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)/N=N/c1c(O)n(C[NH+]2CCCCCC2)c2ccccc12
InChIInChI=1S/C23H25ClN4O3/c24-17-9-11-18(12-10-17)31-15-21(29)25-26-22-19-7-3-4-8-20(19)28(23(22)30)16-27-13-5-1-2-6-14-27/h3-4,7-12,30H,1-2,5-6,13-16H2/p+1/b26-25+
InChIKeyBOMRUZVMNHKODA-OCEACIFDSA-O
MW441.94 g/mol
LogP4.11
Rot. Bonds6

About N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide

N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide (PubChem CID 2309760) has the molecular formula C23H26ClN4O3+ and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide
PubChem CID2309760
Molecular FormulaC23H26ClN4O3+
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC NameN-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)/N=N/c1c(O)n(C[NH+]2CCCCCC2)c2ccccc12
InChIInChI=1S/C23H25ClN4O3/c24-17-9-11-18(12-10-17)31-15-21(29)25-26-22-19-7-3-4-8-20(19)28(23(22)30)16-27-13-5-1-2-6-14-27/h3-4,7-12,30H,1-2,5-6,13-16H2/p+1/b26-25+
InChIKeyBOMRUZVMNHKODA-OCEACIFDSA-O
XLogP4.11
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-methoxyphenyl)acetamide
CID 2316617
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-phenoxyacetamide
CID 963929
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
CID 2311216
2-(4-acetamidophenoxy)-N-[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135537774
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodophenoxy)acetamide
CID 1138559
N-[2-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-3-yl]iminopyridine-3-carboxamide
CID 135848862
2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide
CID 4503165
2-(2-chlorophenoxy)-N-(1-ethyl-2-hydroxyindol-3-yl)iminoacetamide
CID 135674715
N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide
CID 135571523
2-(2-chlorophenoxy)-N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminoacetamide
CID 135604198
2-(3,4-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726405
2-(3,5-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726406

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide (CID 2309760) is N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)/N=N/c1c(O)n(C[NH+]2CCCCCC2)c2ccccc12.
What is the InChIKey of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide?
The InChIKey is BOMRUZVMNHKODA-OCEACIFDSA-O. The full InChI is InChI=1S/C23H25ClN4O3/c24-17-9-11-18(12-10-17)31-15-21(29)25-26-22-19-7-3-4-8-20(19)28(23(22)30)16-27-13-5-1-2-6-14-27/h3-4,7-12,30H,1-2,5-6,13-16H2/p+1/b26-25+.
What are the key properties of N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide?
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide has a molecular weight of 441.94 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 2309760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).