tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate

C13H15NO4 — CID 155928671

IUPACtert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)Cc2cc(O)ccc21
InChIInChI=1S/C13H15NO4/c1-13(2,3)18-12(17)14-10-5-4-9(15)6-8(10)7-11(14)16/h4-6,15H,7H2,1-3H3
InChIKeyLLRXCNHBNUEENT-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.22
Rot. Bonds

About tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate

tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate (PubChem CID 155928671) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
PubChem CID155928671
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nametert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)Cc2cc(O)ccc21
InChIInChI=1S/C13H15NO4/c1-13(2,3)18-12(17)14-10-5-4-9(15)6-8(10)7-11(14)16/h4-6,15H,7H2,1-3H3
InChIKeyLLRXCNHBNUEENT-UHFFFAOYSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 91825826
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3H-indole-1-carboxylate
CID 153489870
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate
CID 10492769
ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
CID 10134195
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
tert-butyl 5-methoxy-3,3-dimethyl-2-oxopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 5-methoxy-2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 162237733
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate (CID 155928671) is tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)Cc2cc(O)ccc21.
What is the InChIKey of tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate?
The InChIKey is LLRXCNHBNUEENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,3)18-12(17)14-10-5-4-9(15)6-8(10)7-11(14)16/h4-6,15H,7H2,1-3H3.
What are the key properties of tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate?
tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 155928671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).