[5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate

C15H17NO3 — CID 174448992

IUPAC[5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate
SMILESCCc1ccc2[nH]c(CCC=O)c(OC(C)=O)c2c1
InChIInChI=1S/C15H17NO3/c1-3-11-6-7-13-12(9-11)15(19-10(2)18)14(16-13)5-4-8-17/h6-9,16H,3-5H2,1-2H3
InChIKeyMDFQYATXJHXGKD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.79
Rot. Bonds5

About [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate

[5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate (PubChem CID 174448992) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate.

Molecular Properties

Compound Name[5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate
PubChem CID174448992
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate
SMILESCCc1ccc2[nH]c(CCC=O)c(OC(C)=O)c2c1
InChIInChI=1S/C15H17NO3/c1-3-11-6-7-13-12(9-11)15(19-10(2)18)14(16-13)5-4-8-17/h6-9,16H,3-5H2,1-2H3
InChIKeyMDFQYATXJHXGKD-UHFFFAOYSA-N
XLogP2.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate?
The IUPAC name of [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate (CID 174448992) is [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate.
What is the SMILES notation for [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate?
The canonical SMILES for [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate is CCc1ccc2[nH]c(CCC=O)c(OC(C)=O)c2c1.
What is the InChIKey of [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate?
The InChIKey is MDFQYATXJHXGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-11-6-7-13-12(9-11)15(19-10(2)18)14(16-13)5-4-8-17/h6-9,16H,3-5H2,1-2H3.
What are the key properties of [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate?
[5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate has a molecular weight of 259.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate is sourced from PubChem (CID 174448992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).