ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate

C16H19NO3 — CID 12904507

IUPACethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C(C)(C)C)[nH]c2ccccc12
InChIInChI=1S/C16H19NO3/c1-5-20-15(19)13(18)12-10-8-6-7-9-11(10)17-14(12)16(2,3)4/h6-9,17H,5H2,1-4H3
InChIKeyIJSFNXPPPKZVBU-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.21
Rot. Bonds3

About ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate

ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate (PubChem CID 12904507) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate
PubChem CID12904507
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C(C)(C)C)[nH]c2ccccc12
InChIInChI=1S/C16H19NO3/c1-5-20-15(19)13(18)12-10-8-6-7-9-11(10)17-14(12)16(2,3)4/h6-9,17H,5H2,1-4H3
InChIKeyIJSFNXPPPKZVBU-UHFFFAOYSA-N
XLogP3.21
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.21
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

diethyl 2-methyl-2-(3-methyl-1H-indol-2-yl)propanedioate
CID 177452583
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 2-(1H-indazol-3-yl)-2-oxoacetate
CID 70319285
ethyl 2-[methyl-(2-methyl-1H-indol-3-yl)amino]-2-oxoacetate
CID 115141911
ethyl 2-(4-methoxy-1H-indol-2-yl)-2-oxoacetate
CID 115072498
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid
CID 24874092
2-tert-butyl-3-pentyl-1H-indole
CID 121472314
ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 89329733
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate (CID 12904507) is ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C(C)(C)C)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is IJSFNXPPPKZVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-20-15(19)13(18)12-10-8-6-7-9-11(10)17-14(12)16(2,3)4/h6-9,17H,5H2,1-4H3.
What are the key properties of ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate?
ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 273.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 12904507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).