tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate

C13H14BrNO3 — CID 58154275

IUPACtert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)Cc2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-10-7-9(14)5-4-8(10)6-11(15)16/h4-5,7H,6H2,1-3H3
InChIKeyPFIZSSYAJJPDHX-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.27
Rot. Bonds

About tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate

tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate (PubChem CID 58154275) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
PubChem CID58154275
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nametert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)Cc2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-10-7-9(14)5-4-8(10)6-11(15)16/h4-5,7H,6H2,1-3H3
InChIKeyPFIZSSYAJJPDHX-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate (CID 58154275) is tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)Cc2ccc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate?
The InChIKey is PFIZSSYAJJPDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,3)18-12(17)15-10-7-9(14)5-4-8(10)6-11(15)16/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate?
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 58154275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).