[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate

C16H17NO3 — CID 8673477

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO3/c1-3-4-9-15(18)20-11(2)16(19)13-10-17-14-8-6-5-7-12(13)14/h4-11,17H,3H2,1-2H3/b9-4+/t11-/m0/s1
InChIKeyWFCHJLIGKBYDEX-VKJYCEFSSA-N
MW271.32 g/mol
LogP3.25
Rot. Bonds5

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate (PubChem CID 8673477) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate
PubChem CID8673477
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO3/c1-3-4-9-15(18)20-11(2)16(19)13-10-17-14-8-6-5-7-12(13)14/h4-11,17H,3H2,1-2H3/b9-4+/t11-/m0/s1
InChIKeyWFCHJLIGKBYDEX-VKJYCEFSSA-N
XLogP3.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.25
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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Related Compounds

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648964
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate
CID 71887732
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631199
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8790821
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927398
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate (CID 8673477) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The InChIKey is WFCHJLIGKBYDEX-VKJYCEFSSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-4-9-15(18)20-11(2)16(19)13-10-17-14-8-6-5-7-12(13)14/h4-11,17H,3H2,1-2H3/b9-4+/t11-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate has a molecular weight of 271.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate is sourced from PubChem (CID 8673477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).