methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate

C11H10BrNO4 — CID 10685583

IUPACmethyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate
SMILESCOC(=O)N1c2cccc(Br)c2C(=O)C1OC
InChIInChI=1S/C11H10BrNO4/c1-16-10-9(14)8-6(12)4-3-5-7(8)13(10)11(15)17-2/h3-5,10H,1-2H3
InChIKeyMBQAEMYFNLBILQ-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.19
Rot. Bonds1

About methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate

methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate (PubChem CID 10685583) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate
PubChem CID10685583
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Namemethyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate
SMILESCOC(=O)N1c2cccc(Br)c2C(=O)C1OC
InChIInChI=1S/C11H10BrNO4/c1-16-10-9(14)8-6(12)4-3-5-7(8)13(10)11(15)17-2/h3-5,10H,1-2H3
InChIKeyMBQAEMYFNLBILQ-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate?
The IUPAC name of methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate (CID 10685583) is methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate?
The canonical SMILES for methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate is COC(=O)N1c2cccc(Br)c2C(=O)C1OC.
What is the InChIKey of methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate?
The InChIKey is MBQAEMYFNLBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-16-10-9(14)8-6(12)4-3-5-7(8)13(10)11(15)17-2/h3-5,10H,1-2H3.
What are the key properties of methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate?
methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate has a molecular weight of 300.11 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-methoxy-3-oxo-2H-indole-1-carboxylate is sourced from PubChem (CID 10685583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).