[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C19H15NO3 — CID 6070797

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15NO3/c21-18(16-12-20-17-9-5-4-8-15(16)17)13-23-19(22)11-10-14-6-2-1-3-7-14/h1-12,20H,13H2/b11-10+
InChIKeyZJEXLJYUUVXAOF-ZHACJKMWSA-N
MW305.33 g/mol
LogP3.61
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6070797) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID6070797
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H15NO3/c21-18(16-12-20-17-9-5-4-8-15(16)17)13-23-19(22)11-10-14-6-2-1-3-7-14/h1-12,20H,13H2/b11-10+
InChIKeyZJEXLJYUUVXAOF-ZHACJKMWSA-N
XLogP3.61
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 6070797) is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZJEXLJYUUVXAOF-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15NO3/c21-18(16-12-20-17-9-5-4-8-15(16)17)13-23-19(22)11-10-14-6-2-1-3-7-14/h1-12,20H,13H2/b11-10+.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 305.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6070797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).