3-bromo-1,4-dimethylindole-2-carboxylic acid

C11H10BrNO2 — CID 115049841

IUPAC3-bromo-1,4-dimethylindole-2-carboxylic acid
SMILESCc1cccc2c1c(Br)c(C(=O)O)n2C
InChIInChI=1S/C11H10BrNO2/c1-6-4-3-5-7-8(6)9(12)10(11(14)15)13(7)2/h3-5H,1-2H3,(H,14,15)
InChIKeyAADCFJTVLKUNFZ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.95
Rot. Bonds1

About 3-bromo-1,4-dimethylindole-2-carboxylic acid

3-bromo-1,4-dimethylindole-2-carboxylic acid (PubChem CID 115049841) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-bromo-1,4-dimethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1,4-dimethylindole-2-carboxylic acid
PubChem CID115049841
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-bromo-1,4-dimethylindole-2-carboxylic acid
SMILESCc1cccc2c1c(Br)c(C(=O)O)n2C
InChIInChI=1S/C11H10BrNO2/c1-6-4-3-5-7-8(6)9(12)10(11(14)15)13(7)2/h3-5H,1-2H3,(H,14,15)
InChIKeyAADCFJTVLKUNFZ-UHFFFAOYSA-N
XLogP2.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,4-dimethylindole-2-carboxylic acid?
The IUPAC name of 3-bromo-1,4-dimethylindole-2-carboxylic acid (CID 115049841) is 3-bromo-1,4-dimethylindole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-1,4-dimethylindole-2-carboxylic acid?
The canonical SMILES for 3-bromo-1,4-dimethylindole-2-carboxylic acid is Cc1cccc2c1c(Br)c(C(=O)O)n2C.
What is the InChIKey of 3-bromo-1,4-dimethylindole-2-carboxylic acid?
The InChIKey is AADCFJTVLKUNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-6-4-3-5-7-8(6)9(12)10(11(14)15)13(7)2/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-bromo-1,4-dimethylindole-2-carboxylic acid?
3-bromo-1,4-dimethylindole-2-carboxylic acid has a molecular weight of 268.11 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,4-dimethylindole-2-carboxylic acid is sourced from PubChem (CID 115049841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).