[1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate

C16H19NO4 — CID 88966732

IUPAC[1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate
SMILESCCOOCc1cc(OC(C)=O)c2ccn(C3CC3)c2c1
InChIInChI=1S/C16H19NO4/c1-3-19-20-10-12-8-15-14(16(9-12)21-11(2)18)6-7-17(15)13-4-5-13/h6-9,13H,3-5,10H2,1-2H3
InChIKeyBPLBPHRZZHZWLQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.37
Rot. Bonds6

About [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate

[1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate (PubChem CID 88966732) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate.

Molecular Properties

Compound Name[1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate
PubChem CID88966732
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate
SMILESCCOOCc1cc(OC(C)=O)c2ccn(C3CC3)c2c1
InChIInChI=1S/C16H19NO4/c1-3-19-20-10-12-8-15-14(16(9-12)21-11(2)18)6-7-17(15)13-4-5-13/h6-9,13H,3-5,10H2,1-2H3
InChIKeyBPLBPHRZZHZWLQ-UHFFFAOYSA-N
XLogP3.37
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 24801867
CID 24801867
CID 15429212
CID 15429212
CID 10244251
CID 10244251
CID 71308138
CID 71308138
CID 73553809
CID 73553809
CID 168296374
CID 168296374
CID 9923563
CID 9923563
CID 595238
CID 595238
CID 155907598
CID 155907598
CID 188487
CID 188487
CID 188550
CID 188550
CID 188551
CID 188551

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate?
The IUPAC name of [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate (CID 88966732) is [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate.
What is the SMILES notation for [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate?
The canonical SMILES for [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate is CCOOCc1cc(OC(C)=O)c2ccn(C3CC3)c2c1.
What is the InChIKey of [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate?
The InChIKey is BPLBPHRZZHZWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-19-20-10-12-8-15-14(16(9-12)21-11(2)18)6-7-17(15)13-4-5-13/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate?
[1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate has a molecular weight of 289.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-6-(ethylperoxymethyl)indol-4-yl] acetate is sourced from PubChem (CID 88966732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).