ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate

C12H9BrFNO3 — CID 3366220

IUPACethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Br)cc(F)c2c1C=O
InChIInChI=1S/C12H9BrFNO3/c1-2-18-12(17)11-7(5-16)10-8(14)3-6(13)4-9(10)15-11/h3-5,15H,2H2,1H3
InChIKeyUFUXMJRXRWYKJJ-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.06
Rot. Bonds3

About ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate

ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate (PubChem CID 3366220) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
PubChem CID3366220
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Nameethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Br)cc(F)c2c1C=O
InChIInChI=1S/C12H9BrFNO3/c1-2-18-12(17)11-7(5-16)10-8(14)3-6(13)4-9(10)15-11/h3-5,15H,2H2,1H3
InChIKeyUFUXMJRXRWYKJJ-UHFFFAOYSA-N
XLogP3.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707
ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
CID 4023028
ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate
CID 5133000
ethyl 3-formyl-4-methoxy-1H-indole-2-carboxylate
CID 154727990
ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate
CID 4587029
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
CID 141419828
ethyl 7-fluoro-3-formyl-1H-indole-2-carboxylate
CID 4580008
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
CID 82214170

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate (CID 3366220) is ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Br)cc(F)c2c1C=O.
What is the InChIKey of ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate?
The InChIKey is UFUXMJRXRWYKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-2-18-12(17)11-7(5-16)10-8(14)3-6(13)4-9(10)15-11/h3-5,15H,2H2,1H3.
What are the key properties of ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate?
ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate has a molecular weight of 314.11 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate is sourced from PubChem (CID 3366220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).