ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate

C13H13ClN2O3 — CID 155657895

IUPACethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=NO)c2cc(Cl)ccc21
InChIInChI=1S/C13H13ClN2O3/c1-2-19-13(17)8-16-7-9(6-15-18)11-5-10(14)3-4-12(11)16/h3-7,18H,2,8H2,1H3
InChIKeyINNSOQMDOMGFMV-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate

ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate (PubChem CID 155657895) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate
PubChem CID155657895
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Nameethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=NO)c2cc(Cl)ccc21
InChIInChI=1S/C13H13ClN2O3/c1-2-19-13(17)8-16-7-9(6-15-18)11-5-10(14)3-4-12(11)16/h3-7,18H,2,8H2,1H3
InChIKeyINNSOQMDOMGFMV-UHFFFAOYSA-N
XLogP2.67
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate (CID 155657895) is ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate is CCOC(=O)Cn1cc(C=NO)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate?
The InChIKey is INNSOQMDOMGFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-19-13(17)8-16-7-9(6-15-18)11-5-10(14)3-4-12(11)16/h3-7,18H,2,8H2,1H3.
What are the key properties of ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate?
ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate has a molecular weight of 280.71 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate is sourced from PubChem (CID 155657895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).