1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide

C18H18ClN3O2 — CID 11957184

IUPAC1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide
SMILESCc1cc(OCCn2cc(/C(N)=N/O)c3ccccc32)ccc1Cl
InChIInChI=1S/C18H18ClN3O2/c1-12-10-13(6-7-16(12)19)24-9-8-22-11-15(18(20)21-23)14-4-2-3-5-17(14)22/h2-7,10-11,23H,8-9H2,1H3,(H2,20,21)
InChIKeyDFNMSYYWWNJRJE-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.78
Rot. Bonds5

About 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide

1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide (PubChem CID 11957184) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide.

Molecular Properties

Compound Name1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide
PubChem CID11957184
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide
SMILESCc1cc(OCCn2cc(/C(N)=N/O)c3ccccc32)ccc1Cl
InChIInChI=1S/C18H18ClN3O2/c1-12-10-13(6-7-16(12)19)24-9-8-22-11-15(18(20)21-23)14-4-2-3-5-17(14)22/h2-7,10-11,23H,8-9H2,1H3,(H2,20,21)
InChIKeyDFNMSYYWWNJRJE-UHFFFAOYSA-N
XLogP3.78
TPSA72.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide?
The IUPAC name of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide (CID 11957184) is 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide.
What is the SMILES notation for 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide?
The canonical SMILES for 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide is Cc1cc(OCCn2cc(/C(N)=N/O)c3ccccc32)ccc1Cl.
What is the InChIKey of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide?
The InChIKey is DFNMSYYWWNJRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-12-10-13(6-7-16(12)19)24-9-8-22-11-15(18(20)21-23)14-4-2-3-5-17(14)22/h2-7,10-11,23H,8-9H2,1H3,(H2,20,21).
What are the key properties of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide?
1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide has a molecular weight of 343.81 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-methylphenoxy)ethyl]-N'-hydroxyindole-3-carboximidamide is sourced from PubChem (CID 11957184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).