diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate

C17H21NO4 — CID 177452583

IUPACdiethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1[nH]c2ccccc2c1C
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)17(4,16(20)22-6-2)14-11(3)12-9-7-8-10-13(12)18-14/h7-10,18H,5-6H2,1-4H3
InChIKeyVGWKUYVAHFXAQK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.86
Rot. Bonds5

About diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate

diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate (PubChem CID 177452583) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate
PubChem CID177452583
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namediethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1[nH]c2ccccc2c1C
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)17(4,16(20)22-6-2)14-11(3)12-9-7-8-10-13(12)18-14/h7-10,18H,5-6H2,1-4H3
InChIKeyVGWKUYVAHFXAQK-UHFFFAOYSA-N
XLogP2.86
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate
CID 12904507
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
[(3-methyl-1H-indole-2-carbonyl)amino] 2,2-dimethylpropanoate
CID 141455313
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
3-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid
CID 82289641
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
diethyl 2-dibenzofuran-2-yl-2-methylpropanedioate
CID 163791926
diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
CID 102268938

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate (CID 177452583) is diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate is CCOC(=O)C(C)(C(=O)OCC)c1[nH]c2ccccc2c1C.
What is the InChIKey of diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate?
The InChIKey is VGWKUYVAHFXAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-21-15(19)17(4,16(20)22-6-2)14-11(3)12-9-7-8-10-13(12)18-14/h7-10,18H,5-6H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate?
diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate has a molecular weight of 303.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate is sourced from PubChem (CID 177452583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).