5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid

C11H10BrNO2 — CID 59277568

IUPAC5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid
SMILESCc1cc2[nH]c(C(=O)O)c(C)c2cc1Br
InChIInChI=1S/C11H10BrNO2/c1-5-3-9-7(4-8(5)12)6(2)10(13-9)11(14)15/h3-4,13H,1-2H3,(H,14,15)
InChIKeyCJCOMIBNBCDZKI-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.25
Rot. Bonds1

About 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid

5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid (PubChem CID 59277568) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid
PubChem CID59277568
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid
SMILESCc1cc2[nH]c(C(=O)O)c(C)c2cc1Br
InChIInChI=1S/C11H10BrNO2/c1-5-3-9-7(4-8(5)12)6(2)10(13-9)11(14)15/h3-4,13H,1-2H3,(H,14,15)
InChIKeyCJCOMIBNBCDZKI-UHFFFAOYSA-N
XLogP3.25
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid (CID 59277568) is 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid is Cc1cc2[nH]c(C(=O)O)c(C)c2cc1Br.
What is the InChIKey of 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid?
The InChIKey is CJCOMIBNBCDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-5-3-9-7(4-8(5)12)6(2)10(13-9)11(14)15/h3-4,13H,1-2H3,(H,14,15).
What are the key properties of 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid?
5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid has a molecular weight of 268.11 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,6-dimethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 59277568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).