methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate

C13H14N2O3 — CID 115142476

IUPACmethyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-15(12(16)13(17)18-2)8-9-7-14-11-6-4-3-5-10(9)11/h3-7,14H,8H2,1-2H3
InChIKeyRGSIHNTWZLMWQH-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.30
Rot. Bonds2

About methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate

methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate (PubChem CID 115142476) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
PubChem CID115142476
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H14N2O3/c1-15(12(16)13(17)18-2)8-9-7-14-11-6-4-3-5-10(9)11/h3-7,14H,8H2,1-2H3
InChIKeyRGSIHNTWZLMWQH-UHFFFAOYSA-N
XLogP1.30
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.30
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'-(1H-indol-3-ylmethyl)-N'-methyloxamide
CID 115191974
3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea
CID 110749012
N-(1H-indol-3-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 110733002
1-amino-N-(1H-indol-3-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 115189880
3-cyclohexyl-1-(1H-indol-3-ylmethyl)-1-methylurea
CID 110749007
2-[1H-indol-3-ylmethyl(methyl)amino]acetamide
CID 115259992
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
2-(4-chlorophenoxy)-N-(1H-indol-3-ylmethyl)-N-methylacetamide
CID 110733008
3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042973
N-(1H-indol-3-ylmethyl)-N-methylpropan-1-amine
CID 142231865
3-(1H-indol-3-yl)-2-methoxy-N,N-dimethylpropanamide
CID 163055572
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate (CID 115142476) is methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate is COC(=O)C(=O)N(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate?
The InChIKey is RGSIHNTWZLMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15(12(16)13(17)18-2)8-9-7-14-11-6-4-3-5-10(9)11/h3-7,14H,8H2,1-2H3.
What are the key properties of methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate?
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate has a molecular weight of 246.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate is sourced from PubChem (CID 115142476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).