methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate

C13H14BrNO3 — CID 156537382

IUPACmethyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)C(C)(C)C(=O)N2C
InChIInChI=1S/C13H14BrNO3/c1-13(2)8-6-9(14)7(11(16)18-4)5-10(8)15(3)12(13)17/h5-6H,1-4H3
InChIKeyLCLSHCORMMZZFW-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.49
Rot. Bonds1

About methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate

methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate (PubChem CID 156537382) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate
PubChem CID156537382
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)C(C)(C)C(=O)N2C
InChIInChI=1S/C13H14BrNO3/c1-13(2)8-6-9(14)7(11(16)18-4)5-10(8)15(3)12(13)17/h5-6H,1-4H3
InChIKeyLCLSHCORMMZZFW-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-3-methoxy-1,3-dimethyl-2-oxoindole-6-carboxylate
CID 156548154
methyl 6'-bromo-1'-methyl-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxylate
CID 156538049
6-O-ethyl 3-O-methyl 5-bromo-1,3-dimethyl-2-oxoindole-3,6-dicarboxylate
CID 169194497
methyl 6-(1-ethoxyethenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 167311104
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
5,6-dimethoxy-1,3,3-trimethylindol-2-one
CID 82496589
methyl 6-bromo-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 131608298
methyl 5-(1-ethoxyethenyl)-3-methoxy-1,3-dimethyl-2-oxoindole-6-carboxylate
CID 167310979
methyl 6-bromo-1-methyl-3-(1-methylcyclopropyl)-2-oxobenzimidazole-5-carboxylate
CID 169194958
methyl 2-bromo-4-formyl-5-hydroxybenzoate
CID 90036125
methyl 5-bromo-1,2-dimethyl-6-oxopyridine-3-carboxylate
CID 68929209
5,6-diamino-1,3,3-trimethylindol-2-one
CID 23092656

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate?
The IUPAC name of methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate (CID 156537382) is methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate.
What is the SMILES notation for methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate?
The canonical SMILES for methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate is COC(=O)c1cc2c(cc1Br)C(C)(C)C(=O)N2C.
What is the InChIKey of methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate?
The InChIKey is LCLSHCORMMZZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2)8-6-9(14)7(11(16)18-4)5-10(8)15(3)12(13)17/h5-6H,1-4H3.
What are the key properties of methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate?
methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate is sourced from PubChem (CID 156537382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).