[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C20H19NO3 — CID 24980511

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19NO3/c1-15(24-19(22)12-11-16-7-3-2-4-8-16)20(23)21-14-13-17-9-5-6-10-18(17)21/h2-12,15H,13-14H2,1H3/b12-11+
InChIKeyMJUIHZFUTQLZFR-VAWYXSNFSA-N
MW321.38 g/mol
LogP3.22
Rot. Bonds4

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 24980511) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID24980511
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19NO3/c1-15(24-19(22)12-11-16-7-3-2-4-8-16)20(23)21-14-13-17-9-5-6-10-18(17)21/h2-12,15H,13-14H2,1H3/b12-11+
InChIKeyMJUIHZFUTQLZFR-VAWYXSNFSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 24980511) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is CC(OC(=O)/C=C/c1ccccc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is MJUIHZFUTQLZFR-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19NO3/c1-15(24-19(22)12-11-16-7-3-2-4-8-16)20(23)21-14-13-17-9-5-6-10-18(17)21/h2-12,15H,13-14H2,1H3/b12-11+.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 321.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 24980511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).