ethyl 7-bromo-1,5-dimethylindole-3-carboxylate

C13H14BrNO2 — CID 137376322

IUPACethyl 7-bromo-1,5-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(Br)cc(C)cc12
InChIInChI=1S/C13H14BrNO2/c1-4-17-13(16)10-7-15(3)12-9(10)5-8(2)6-11(12)14/h5-7H,4H2,1-3H3
InChIKeyZKEFRHMUYXAKMI-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.43
Rot. Bonds2

About ethyl 7-bromo-1,5-dimethylindole-3-carboxylate

ethyl 7-bromo-1,5-dimethylindole-3-carboxylate (PubChem CID 137376322) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 7-bromo-1,5-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1,5-dimethylindole-3-carboxylate
PubChem CID137376322
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 7-bromo-1,5-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(Br)cc(C)cc12
InChIInChI=1S/C13H14BrNO2/c1-4-17-13(16)10-7-15(3)12-9(10)5-8(2)6-11(12)14/h5-7H,4H2,1-3H3
InChIKeyZKEFRHMUYXAKMI-UHFFFAOYSA-N
XLogP3.43
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1,5-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 7-bromo-1,5-dimethylindole-3-carboxylate (CID 137376322) is ethyl 7-bromo-1,5-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1,5-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-1,5-dimethylindole-3-carboxylate is CCOC(=O)c1cn(C)c2c(Br)cc(C)cc12.
What is the InChIKey of ethyl 7-bromo-1,5-dimethylindole-3-carboxylate?
The InChIKey is ZKEFRHMUYXAKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-4-17-13(16)10-7-15(3)12-9(10)5-8(2)6-11(12)14/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 7-bromo-1,5-dimethylindole-3-carboxylate?
ethyl 7-bromo-1,5-dimethylindole-3-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1,5-dimethylindole-3-carboxylate is sourced from PubChem (CID 137376322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).