3-bromo-1-methylindole-2-carboxylic acid

C10H8BrNO2 — CID 15290332

IUPAC3-bromo-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(Br)c2ccccc21
InChIInChI=1S/C10H8BrNO2/c1-12-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyIJYYDLASNYBAOR-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.64
Rot. Bonds1

About 3-bromo-1-methylindole-2-carboxylic acid

3-bromo-1-methylindole-2-carboxylic acid (PubChem CID 15290332) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-bromo-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-methylindole-2-carboxylic acid
PubChem CID15290332
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-bromo-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(Br)c2ccccc21
InChIInChI=1S/C10H8BrNO2/c1-12-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyIJYYDLASNYBAOR-UHFFFAOYSA-N
XLogP2.64
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-bromo-1-methylindole-2-carboxylic acid (CID 15290332) is 3-bromo-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-bromo-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(Br)c2ccccc21.
What is the InChIKey of 3-bromo-1-methylindole-2-carboxylic acid?
The InChIKey is IJYYDLASNYBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-12-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 3-bromo-1-methylindole-2-carboxylic acid?
3-bromo-1-methylindole-2-carboxylic acid has a molecular weight of 254.08 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 15290332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).