(1-ethylindol-5-yl) 2-chloroethaneperoxoate

C12H12ClNO3 — CID 57304772

IUPAC(1-ethylindol-5-yl) 2-chloroethaneperoxoate
SMILESCCn1ccc2cc(OOC(=O)CCl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-2-14-6-5-9-7-10(3-4-11(9)14)16-17-12(15)8-13/h3-7H,2,8H2,1H3
InChIKeyQXCOIVPTXHGWAF-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.74
Rot. Bonds4

About (1-ethylindol-5-yl) 2-chloroethaneperoxoate

(1-ethylindol-5-yl) 2-chloroethaneperoxoate (PubChem CID 57304772) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is (1-ethylindol-5-yl) 2-chloroethaneperoxoate.

Molecular Properties

Compound Name(1-ethylindol-5-yl) 2-chloroethaneperoxoate
PubChem CID57304772
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name(1-ethylindol-5-yl) 2-chloroethaneperoxoate
SMILESCCn1ccc2cc(OOC(=O)CCl)ccc21
InChIInChI=1S/C12H12ClNO3/c1-2-14-6-5-9-7-10(3-4-11(9)14)16-17-12(15)8-13/h3-7H,2,8H2,1H3
InChIKeyQXCOIVPTXHGWAF-UHFFFAOYSA-N
XLogP2.74
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylindol-5-yl) acetate
CID 57170525
(1-ethylindol-5-yl) hypoiodite
CID 23151406
CID 69068244
CID 69068244
5-cyclopentyloxy-1-ethylindole
CID 57315298
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
1-(1-ethylindol-5-yl)butan-1-one
CID 71284644
ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
1-ethyl-5-[(4-methylphenyl)methoxy]indole
CID 141116248
2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
CID 113398041
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
CID 82771296
3-methyl-1-(5-propan-2-yloxyindol-1-yl)pentan-2-one
CID 80643678

Frequently Asked Questions

What is the IUPAC name of (1-ethylindol-5-yl) 2-chloroethaneperoxoate?
The IUPAC name of (1-ethylindol-5-yl) 2-chloroethaneperoxoate (CID 57304772) is (1-ethylindol-5-yl) 2-chloroethaneperoxoate.
What is the SMILES notation for (1-ethylindol-5-yl) 2-chloroethaneperoxoate?
The canonical SMILES for (1-ethylindol-5-yl) 2-chloroethaneperoxoate is CCn1ccc2cc(OOC(=O)CCl)ccc21.
What is the InChIKey of (1-ethylindol-5-yl) 2-chloroethaneperoxoate?
The InChIKey is QXCOIVPTXHGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-14-6-5-9-7-10(3-4-11(9)14)16-17-12(15)8-13/h3-7H,2,8H2,1H3.
What are the key properties of (1-ethylindol-5-yl) 2-chloroethaneperoxoate?
(1-ethylindol-5-yl) 2-chloroethaneperoxoate has a molecular weight of 253.69 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylindol-5-yl) 2-chloroethaneperoxoate is sourced from PubChem (CID 57304772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).