6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid

C12H12BrNO3 — CID 936038

IUPAC6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(C)n(C)c2cc1Br
InChIInChI=1S/C12H12BrNO3/c1-6-11(12(15)16)7-4-10(17-3)8(13)5-9(7)14(6)2/h4-5H,1-3H3,(H,15,16)
InChIKeyLTBHATYBASAESJ-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.96
Rot. Bonds2

About 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid

6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid (PubChem CID 936038) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid
PubChem CID936038
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid
SMILESCOc1cc2c(C(=O)O)c(C)n(C)c2cc1Br
InChIInChI=1S/C12H12BrNO3/c1-6-11(12(15)16)7-4-10(17-3)8(13)5-9(7)14(6)2/h4-5H,1-3H3,(H,15,16)
InChIKeyLTBHATYBASAESJ-UHFFFAOYSA-N
XLogP2.96
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid?
The IUPAC name of 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid (CID 936038) is 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid?
The canonical SMILES for 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid is COc1cc2c(C(=O)O)c(C)n(C)c2cc1Br.
What is the InChIKey of 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid?
The InChIKey is LTBHATYBASAESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-6-11(12(15)16)7-4-10(17-3)8(13)5-9(7)14(6)2/h4-5H,1-3H3,(H,15,16).
What are the key properties of 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid?
6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylic acid is sourced from PubChem (CID 936038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).