[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

C21H21NO3 — CID 7960199

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)Cc2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C21H21NO3/c1-13-8-9-16(10-14(13)2)21(24)15(3)25-20(23)11-17-12-22-19-7-5-4-6-18(17)19/h4-10,12,15,22H,11H2,1-3H3/t15-/m1/s1
InChIKeyAYUYKFLCYPKTCC-OAHLLOKOSA-N
MW335.40 g/mol
LogP4.14
Rot. Bonds5

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (PubChem CID 7960199) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
PubChem CID7960199
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)Cc2c[nH]c3ccccc23)cc1C
InChIInChI=1S/C21H21NO3/c1-13-8-9-16(10-14(13)2)21(24)15(3)25-20(23)11-17-12-22-19-7-5-4-6-18(17)19/h4-10,12,15,22H,11H2,1-3H3/t15-/m1/s1
InChIKeyAYUYKFLCYPKTCC-OAHLLOKOSA-N
XLogP4.14
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 40616153
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 27911555
[(1S)-1-(4-fluorophenyl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7663759
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 46793455
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7259091
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7664829
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960222
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl 2-(1H-indol-3-yl)acetate
CID 146458063
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525138

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate (CID 7960199) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is Cc1ccc(C(=O)[C@@H](C)OC(=O)Cc2c[nH]c3ccccc23)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
The InChIKey is AYUYKFLCYPKTCC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-8-9-16(10-14(13)2)21(24)15(3)25-20(23)11-17-12-22-19-7-5-4-6-18(17)19/h4-10,12,15,22H,11H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate has a molecular weight of 335.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 7960199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).