ethyl 7-(bromomethyl)indole-1-carboxylate

C12H12BrNO2 — CID 24767018

IUPACethyl 7-(bromomethyl)indole-1-carboxylate
SMILESCCOC(=O)n1ccc2cccc(CBr)c21
InChIInChI=1S/C12H12BrNO2/c1-2-16-12(15)14-7-6-9-4-3-5-10(8-13)11(9)14/h3-7H,2,8H2,1H3
InChIKeyCODNALAJMDNHOO-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.54
Rot. Bonds2

About ethyl 7-(bromomethyl)indole-1-carboxylate

ethyl 7-(bromomethyl)indole-1-carboxylate (PubChem CID 24767018) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl 7-(bromomethyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-(bromomethyl)indole-1-carboxylate
PubChem CID24767018
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl 7-(bromomethyl)indole-1-carboxylate
SMILESCCOC(=O)n1ccc2cccc(CBr)c21
InChIInChI=1S/C12H12BrNO2/c1-2-16-12(15)14-7-6-9-4-3-5-10(8-13)11(9)14/h3-7H,2,8H2,1H3
InChIKeyCODNALAJMDNHOO-UHFFFAOYSA-N
XLogP3.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 7-(bromomethyl)indole-1-carboxylate?
The IUPAC name of ethyl 7-(bromomethyl)indole-1-carboxylate (CID 24767018) is ethyl 7-(bromomethyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 7-(bromomethyl)indole-1-carboxylate?
The canonical SMILES for ethyl 7-(bromomethyl)indole-1-carboxylate is CCOC(=O)n1ccc2cccc(CBr)c21.
What is the InChIKey of ethyl 7-(bromomethyl)indole-1-carboxylate?
The InChIKey is CODNALAJMDNHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-2-16-12(15)14-7-6-9-4-3-5-10(8-13)11(9)14/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 7-(bromomethyl)indole-1-carboxylate?
ethyl 7-(bromomethyl)indole-1-carboxylate has a molecular weight of 282.14 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(bromomethyl)indole-1-carboxylate is sourced from PubChem (CID 24767018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).