[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C21H21NO4 — CID 7853705

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C21H21NO4/c1-13-8-14(2)10-16(9-13)25-12-20(24)26-11-19(23)21-15(3)22-18-7-5-4-6-17(18)21/h4-10,22H,11-12H2,1-3H3
InChIKeyPLCQPTLLWYWVFR-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.90
Rot. Bonds6

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7853705) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID7853705
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C21H21NO4/c1-13-8-14(2)10-16(9-13)25-12-20(24)26-11-19(23)21-15(3)22-18-7-5-4-6-17(18)21/h4-10,22H,11-12H2,1-3H3
InChIKeyPLCQPTLLWYWVFR-UHFFFAOYSA-N
XLogP3.90
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821333
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16958586
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7865660
2-(3,4-dichlorophenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7751372
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
2-(4-acetylphenoxy)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 7763763
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
[2-(4-methylphenyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23762287
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901959

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 7853705) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is PLCQPTLLWYWVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-8-14(2)10-16(9-13)25-12-20(24)26-11-19(23)21-15(3)22-18-7-5-4-6-17(18)21/h4-10,22H,11-12H2,1-3H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 351.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7853705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).