[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate

C18H15NO4 — CID 46790132

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(O)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO4/c1-11(23-18(22)12-6-8-13(20)9-7-12)17(21)15-10-19-16-5-3-2-4-14(15)16/h2-11,19-20H,1H3
InChIKeyBUPPJXPVRJHPJX-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.30
Rot. Bonds4

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate (PubChem CID 46790132) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
PubChem CID46790132
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(O)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15NO4/c1-11(23-18(22)12-6-8-13(20)9-7-12)17(21)15-10-19-16-5-3-2-4-14(15)16/h2-11,19-20H,1H3
InChIKeyBUPPJXPVRJHPJX-UHFFFAOYSA-N
XLogP3.30
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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] 4-chlorobenzoate
CID 7797163
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387014
[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
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753077
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889015
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 30656820
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903355
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 29461538

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate (CID 46790132) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate is CC(OC(=O)c1ccc(O)cc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The InChIKey is BUPPJXPVRJHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11(23-18(22)12-6-8-13(20)9-7-12)17(21)15-10-19-16-5-3-2-4-14(15)16/h2-11,19-20H,1H3.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate has a molecular weight of 309.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate is sourced from PubChem (CID 46790132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).