tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate

C18H21NO5 — CID 135064765

IUPACtert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
SMILESCC(=O)C(C)(O)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H21NO5/c1-11(20)18(5,23)15(21)13-10-19(16(22)24-17(2,3)4)14-9-7-6-8-12(13)14/h6-10,23H,1-5H3
InChIKeyMQEQWXKQZSWLRT-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate

tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate (PubChem CID 135064765) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
PubChem CID135064765
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nametert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
SMILESCC(=O)C(C)(O)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C18H21NO5/c1-11(20)18(5,23)15(21)13-10-19(16(22)24-17(2,3)4)14-9-7-6-8-12(13)14/h6-10,23H,1-5H3
InChIKeyMQEQWXKQZSWLRT-UHFFFAOYSA-N
XLogP2.95
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate
CID 100985229
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[(Z)-5-cyanooct-4-en-4-yl]indole-1-carboxylate
CID 102257186
tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate
CID 146249500
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate (CID 135064765) is tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate is CC(=O)C(C)(O)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate?
The InChIKey is MQEQWXKQZSWLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11(20)18(5,23)15(21)13-10-19(16(22)24-17(2,3)4)14-9-7-6-8-12(13)14/h6-10,23H,1-5H3.
What are the key properties of tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate?
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate is sourced from PubChem (CID 135064765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).