5-bromo-1-methylindole-3-carboxylic acid

C10H8BrNO2 — CID 11032413

IUPAC5-bromo-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO2/c1-12-5-8(10(13)14)7-4-6(11)2-3-9(7)12/h2-5H,1H3,(H,13,14)
InChIKeyWQZLFFJMRKTCMU-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.64
Rot. Bonds1

About 5-bromo-1-methylindole-3-carboxylic acid

5-bromo-1-methylindole-3-carboxylic acid (PubChem CID 11032413) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 5-bromo-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-methylindole-3-carboxylic acid
PubChem CID11032413
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name5-bromo-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO2/c1-12-5-8(10(13)14)7-4-6(11)2-3-9(7)12/h2-5H,1H3,(H,13,14)
InChIKeyWQZLFFJMRKTCMU-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 5-bromo-1-methylindole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-methylindole-3-carboxylic acid (CID 11032413) is 5-bromo-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-methylindole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methylindole-3-carboxylic acid?
The InChIKey is WQZLFFJMRKTCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-12-5-8(10(13)14)7-4-6(11)2-3-9(7)12/h2-5H,1H3,(H,13,14).
What are the key properties of 5-bromo-1-methylindole-3-carboxylic acid?
5-bromo-1-methylindole-3-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 5-bromo-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 11032413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).