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

C20H19NO3 — CID 24980724

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19NO3/c1-13-7-9-15(10-8-13)20(23)14(2)24-19(22)11-16-12-21-18-6-4-3-5-17(16)18/h3-10,12,14,21H,11H2,1-2H3
InChIKeyVVEKGHBNLQCSDL-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.83
Rot. Bonds5

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

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (PubChem CID 24980724) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
PubChem CID24980724
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H19NO3/c1-13-7-9-15(10-8-13)20(23)14(2)24-19(22)11-16-12-21-18-6-4-3-5-17(16)18/h3-10,12,14,21H,11H2,1-2H3
InChIKeyVVEKGHBNLQCSDL-UHFFFAOYSA-N
XLogP3.83
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Indole-3-Acetic Acid
CID 802
Indole-3-pyruvic acid
CID 803
3-(Hydroxyacetyl)Indole
CID 200631
Indole-3-lactic acid
CID 92904
Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
methyl 1H-indole-5-carboxylate
CID 2737635
3-(Indol-3-YL) lactate
CID 676157
Ethanone, 2-(acetyloxy)-1-(1H-indol-3-yl)-
CID 214011
methyl 1H-indole-4-carboxylate
CID 2733668
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (CID 24980724) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is Cc1ccc(C(=O)C(C)OC(=O)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The InChIKey is VVEKGHBNLQCSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13-7-9-15(10-8-13)20(23)14(2)24-19(22)11-16-12-21-18-6-4-3-5-17(16)18/h3-10,12,14,21H,11H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate has a molecular weight of 321.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 24980724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).