ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate

C13H13BrFNO2 — CID 121293749

IUPACethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate
SMILESCCOC(=O)c1cc(F)c(Br)c2c(C)c(C)[nH]c12
InChIInChI=1S/C13H13BrFNO2/c1-4-18-13(17)8-5-9(15)11(14)10-6(2)7(3)16-12(8)10/h5,16H,4H2,1-3H3
InChIKeyPDQCHZYOXPWTOO-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.86
Rot. Bonds2

About ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate

ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate (PubChem CID 121293749) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate
PubChem CID121293749
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Nameethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate
SMILESCCOC(=O)c1cc(F)c(Br)c2c(C)c(C)[nH]c12
InChIInChI=1S/C13H13BrFNO2/c1-4-18-13(17)8-5-9(15)11(14)10-6(2)7(3)16-12(8)10/h5,16H,4H2,1-3H3
InChIKeyPDQCHZYOXPWTOO-UHFFFAOYSA-N
XLogP3.86
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate?
The IUPAC name of ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate (CID 121293749) is ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate is CCOC(=O)c1cc(F)c(Br)c2c(C)c(C)[nH]c12.
What is the InChIKey of ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate?
The InChIKey is PDQCHZYOXPWTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-4-18-13(17)8-5-9(15)11(14)10-6(2)7(3)16-12(8)10/h5,16H,4H2,1-3H3.
What are the key properties of ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate?
ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate has a molecular weight of 314.15 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylate is sourced from PubChem (CID 121293749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).