tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate

C20H25NO4 — CID 133058278

IUPACtert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate
SMILESCC(=O)n1c(C(C)(C)C)c(C(=O)C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C20H25NO4/c1-12(22)21-14-11-9-8-10-13(14)15(17(21)19(2,3)4)16(23)18(24)25-20(5,6)7/h8-11H,1-7H3
InChIKeyGQKSBPLINIWOPQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate

tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate (PubChem CID 133058278) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate
PubChem CID133058278
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate
SMILESCC(=O)n1c(C(C)(C)C)c(C(=O)C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C20H25NO4/c1-12(22)21-14-11-9-8-10-13(14)15(17(21)19(2,3)4)16(23)18(24)25-20(5,6)7/h8-11H,1-7H3
InChIKeyGQKSBPLINIWOPQ-UHFFFAOYSA-N
XLogP4.12
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-acetyl-3-aminoindole-2-carboxylate
CID 19360139
1-carbazol-9-ylethanone;ethane
CID 142183368
1-(2-tert-butyl-1-methylindol-3-yl)ethanone
CID 101348045
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
CID 163211812
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
(1,2-diacetylindol-3-yl) acetate
CID 31196222
2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 176759620
ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate
CID 11088298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate (CID 133058278) is tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate is CC(=O)n1c(C(C)(C)C)c(C(=O)C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate?
The InChIKey is GQKSBPLINIWOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12(22)21-14-11-9-8-10-13(14)15(17(21)19(2,3)4)16(23)18(24)25-20(5,6)7/h8-11H,1-7H3.
What are the key properties of tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate?
tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate has a molecular weight of 343.42 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-acetyl-2-tert-butylindol-3-yl)-2-oxoacetate is sourced from PubChem (CID 133058278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).