6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid

C13H12BrNO4 — CID 170350589

IUPAC6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid
SMILESCCOC(=O)Cc1cc2ccc(Br)cc2n1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-2-19-12(16)7-10-5-8-3-4-9(14)6-11(8)15(10)13(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyCPNWCNQXKIYFAX-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.04
Rot. Bonds3

About 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid

6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid (PubChem CID 170350589) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid
PubChem CID170350589
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid
SMILESCCOC(=O)Cc1cc2ccc(Br)cc2n1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-2-19-12(16)7-10-5-8-3-4-9(14)6-11(8)15(10)13(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyCPNWCNQXKIYFAX-UHFFFAOYSA-N
XLogP3.04
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid?
The IUPAC name of 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid (CID 170350589) is 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid?
The canonical SMILES for 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid is CCOC(=O)Cc1cc2ccc(Br)cc2n1C(=O)O.
What is the InChIKey of 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid?
The InChIKey is CPNWCNQXKIYFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-2-19-12(16)7-10-5-8-3-4-9(14)6-11(8)15(10)13(17)18/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid?
6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid is sourced from PubChem (CID 170350589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).