1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole

C18H17Cl2NO2 — CID 22083979

IUPAC1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole
SMILESCOOCc1ccc2cc(C)n(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C18H17Cl2NO2/c1-12-7-14-4-3-13(11-23-22-2)8-18(14)21(12)10-15-5-6-16(19)9-17(15)20/h3-9H,10-11H2,1-2H3
InChIKeyBUDAMXPCYIOLAM-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.38
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole

1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole (PubChem CID 22083979) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole
PubChem CID22083979
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole
SMILESCOOCc1ccc2cc(C)n(Cc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C18H17Cl2NO2/c1-12-7-14-4-3-13(11-23-22-2)8-18(14)21(12)10-15-5-6-16(19)9-17(15)20/h3-9H,10-11H2,1-2H3
InChIKeyBUDAMXPCYIOLAM-UHFFFAOYSA-N
XLogP5.38
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole (CID 22083979) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole is COOCc1ccc2cc(C)n(Cc3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole?
The InChIKey is BUDAMXPCYIOLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-12-7-14-4-3-13(11-23-22-2)8-18(14)21(12)10-15-5-6-16(19)9-17(15)20/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole?
1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole has a molecular weight of 350.25 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-6-(methylperoxymethyl)indole is sourced from PubChem (CID 22083979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).