[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C21H21NO3 — CID 2556581

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H21NO3/c1-14-7-8-15(2)18(11-14)20(23)13-25-21(24)10-9-16-12-22-19-6-4-3-5-17(16)19/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyNXSLZXLUSWXKRQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.14
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 2556581) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID2556581
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H21NO3/c1-14-7-8-15(2)18(11-14)20(23)13-25-21(24)10-9-16-12-22-19-6-4-3-5-17(16)19/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyNXSLZXLUSWXKRQ-UHFFFAOYSA-N
XLogP4.14
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7629003
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2128394
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577795
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2146219
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(3-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 8675713
[2-(3-bromophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2362813
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7605261
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659172
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2497114
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169259
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2495066

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 2556581) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is Cc1ccc(C)c(C(=O)COC(=O)CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is NXSLZXLUSWXKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-7-8-15(2)18(11-14)20(23)13-25-21(24)10-9-16-12-22-19-6-4-3-5-17(16)19/h3-8,11-12,22H,9-10,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 335.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2556581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).