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

C18H15NO3 — CID 42984005

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO3/c1-12(22-18(21)13-7-3-2-4-8-13)17(20)15-11-19-16-10-6-5-9-14(15)16/h2-12,19H,1H3
InChIKeyPLFQMSAZZJSBMX-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.60
Rot. Bonds4

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

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate (PubChem CID 42984005) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
PubChem CID42984005
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
SMILESCC(OC(=O)c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO3/c1-12(22-18(21)13-7-3-2-4-8-13)17(20)15-11-19-16-10-6-5-9-14(15)16/h2-12,19H,1H3
InChIKeyPLFQMSAZZJSBMX-UHFFFAOYSA-N
XLogP3.60
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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] 3-hydroxybenzoate
CID 7789907
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 43001103
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-phenylbut-2-enoate
CID 71887732
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387014
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753077
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate (CID 42984005) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate is CC(OC(=O)c1ccccc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate?
The InChIKey is PLFQMSAZZJSBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12(22-18(21)13-7-3-2-4-8-13)17(20)15-11-19-16-10-6-5-9-14(15)16/h2-12,19H,1H3.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate has a molecular weight of 293.32 g/mol, XLogP of 3.60, 4 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] benzoate is sourced from PubChem (CID 42984005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).