methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate

C13H13NO3 — CID 84740886

IUPACmethyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)cc(C)c12
InChIInChI=1S/C13H13NO3/c1-7-4-8(2)11-9(6-14-10(11)5-7)12(15)13(16)17-3/h4-6,14H,1-3H3
InChIKeyJPZMWEIGQSOQOS-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate

methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate (PubChem CID 84740886) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate
PubChem CID84740886
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)cc(C)c12
InChIInChI=1S/C13H13NO3/c1-7-4-8(2)11-9(6-14-10(11)5-7)12(15)13(16)17-3/h4-6,14H,1-3H3
InChIKeyJPZMWEIGQSOQOS-UHFFFAOYSA-N
XLogP2.14
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N,4,6-trimethyl-1H-indole-3-carboxamide
CID 118475596
(4,6-dimethyl-1H-indol-3-yl)-pyrrolidin-2-ylmethanone
CID 84630313
[6-methyl-3-[2-(methylamino)-2-oxoacetyl]-1H-indol-4-yl] acetate
CID 170790780
N'-cyclopropyl-4,6-dimethyl-1H-indole-3-carboximidamide
CID 137205934
methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
CID 53419524
2-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 67337571
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
ethyl 2-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid
CID 82390563
1-(4,6-dimethyl-1H-indol-3-yl)cyclopropan-1-amine
CID 82397432
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate (CID 84740886) is methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2cc(C)cc(C)c12.
What is the InChIKey of methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is JPZMWEIGQSOQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-4-8(2)11-9(6-14-10(11)5-7)12(15)13(16)17-3/h4-6,14H,1-3H3.
What are the key properties of methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate?
methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 231.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 84740886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).