2-(bromomethyl)-5-chloroindole-1-carboxylic acid

C10H7BrClNO2 — CID 70112437

IUPAC2-(bromomethyl)-5-chloroindole-1-carboxylic acid
SMILESO=C(O)n1c(CBr)cc2cc(Cl)ccc21
InChIInChI=1S/C10H7BrClNO2/c11-5-8-4-6-3-7(12)1-2-9(6)13(8)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyRUDNAAGLDLQKST-UHFFFAOYSA-N
MW288.53 g/mol
LogP3.72
Rot. Bonds1

About 2-(bromomethyl)-5-chloroindole-1-carboxylic acid

2-(bromomethyl)-5-chloroindole-1-carboxylic acid (PubChem CID 70112437) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloroindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloroindole-1-carboxylic acid
PubChem CID70112437
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Name2-(bromomethyl)-5-chloroindole-1-carboxylic acid
SMILESO=C(O)n1c(CBr)cc2cc(Cl)ccc21
InChIInChI=1S/C10H7BrClNO2/c11-5-8-4-6-3-7(12)1-2-9(6)13(8)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyRUDNAAGLDLQKST-UHFFFAOYSA-N
XLogP3.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloroindole-1-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-5-chloroindole-1-carboxylic acid (CID 70112437) is 2-(bromomethyl)-5-chloroindole-1-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-5-chloroindole-1-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-5-chloroindole-1-carboxylic acid is O=C(O)n1c(CBr)cc2cc(Cl)ccc21.
What is the InChIKey of 2-(bromomethyl)-5-chloroindole-1-carboxylic acid?
The InChIKey is RUDNAAGLDLQKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c11-5-8-4-6-3-7(12)1-2-9(6)13(8)10(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 2-(bromomethyl)-5-chloroindole-1-carboxylic acid?
2-(bromomethyl)-5-chloroindole-1-carboxylic acid has a molecular weight of 288.53 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloroindole-1-carboxylic acid is sourced from PubChem (CID 70112437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).