[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C18H15NO3S — CID 8648964

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO3S/c1-12(22-17(20)9-8-13-5-4-10-23-13)18(21)15-11-19-16-7-3-2-6-14(15)16/h2-12,19H,1H3/b9-8+/t12-/m1/s1
InChIKeyLPGGUOSETAGJMF-IDVQTMNDSA-N
MW325.39 g/mol
LogP4.06
Rot. Bonds5

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8648964) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8648964
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO3S/c1-12(22-17(20)9-8-13-5-4-10-23-13)18(21)15-11-19-16-7-3-2-6-14(15)16/h2-12,19H,1H3/b9-8+/t12-/m1/s1
InChIKeyLPGGUOSETAGJMF-IDVQTMNDSA-N
XLogP4.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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] thiophene-2-carboxylate
CID 8631199
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673477
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate
CID 71887732
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927398
cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020011
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42984179
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8790821
[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] 3-(thiophene-2-carbonylamino)benzoate
CID 30819143

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8648964) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccs1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is LPGGUOSETAGJMF-IDVQTMNDSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-12(22-17(20)9-8-13-5-4-10-23-13)18(21)15-11-19-16-7-3-2-6-14(15)16/h2-12,19H,1H3/b9-8+/t12-/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 325.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8648964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).