[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate

C21H19NO3 — CID 71887732

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate
SMILESCC(=CC(=O)OC(C)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-14(16-8-4-3-5-9-16)12-20(23)25-15(2)21(24)18-13-22-19-11-7-6-10-17(18)19/h3-13,15,22H,1-2H3
InChIKeyBFNDHCGMLHQIAG-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.39
Rot. Bonds5

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate (PubChem CID 71887732) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate
PubChem CID71887732
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate
SMILESCC(=CC(=O)OC(C)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-14(16-8-4-3-5-9-16)12-20(23)25-15(2)21(24)18-13-22-19-11-7-6-10-17(18)19/h3-13,15,22H,1-2H3
InChIKeyBFNDHCGMLHQIAG-UHFFFAOYSA-N
XLogP4.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.39
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

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(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] 4-hydroxybenzoate
CID 46790132
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8790821
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648964
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 43001103
cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020011
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631199

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate (CID 71887732) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate is CC(=CC(=O)OC(C)C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate?
The InChIKey is BFNDHCGMLHQIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14(16-8-4-3-5-9-16)12-20(23)25-15(2)21(24)18-13-22-19-11-7-6-10-17(18)19/h3-13,15,22H,1-2H3.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate has a molecular weight of 333.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate is sourced from PubChem (CID 71887732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).