ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate

C12H9BrClNO3 — CID 5133000

IUPACethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1C=O
InChIInChI=1S/C12H9BrClNO3/c1-2-18-12(17)11-8(5-16)7-3-6(13)4-9(14)10(7)15-11/h3-5,15H,2H2,1H3
InChIKeyWHWXBVVCTGYFEB-UHFFFAOYSA-N
MW330.57 g/mol
LogP3.57
Rot. Bonds3

About ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate

ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate (PubChem CID 5133000) has the molecular formula C12H9BrClNO3 and a molecular weight of 330.57 g/mol. Its IUPAC name is ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate
PubChem CID5133000
Molecular FormulaC12H9BrClNO3
Molecular Weight330.57 g/mol
Exact Mass328.95
IUPAC Nameethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1C=O
InChIInChI=1S/C12H9BrClNO3/c1-2-18-12(17)11-8(5-16)7-3-6(13)4-9(14)10(7)15-11/h3-5,15H,2H2,1H3
InChIKeyWHWXBVVCTGYFEB-UHFFFAOYSA-N
XLogP3.57
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate
CID 4587029
ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
CID 3366220
ethyl 5-bromo-3,7-dimethyl-1H-indole-2-carboxylate
CID 12858866
ethyl 3-formyl-4-methoxy-5,7-dimethyl-1H-indole-2-carboxylate
CID 4023028
ethyl 7-fluoro-3-formyl-1H-indole-2-carboxylate
CID 4580008
ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
CID 158792265

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate (CID 5133000) is ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1C=O.
What is the InChIKey of ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate?
The InChIKey is WHWXBVVCTGYFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3/c1-2-18-12(17)11-8(5-16)7-3-6(13)4-9(14)10(7)15-11/h3-5,15H,2H2,1H3.
What are the key properties of ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate?
ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate has a molecular weight of 330.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-7-chloro-3-formyl-1H-indole-2-carboxylate is sourced from PubChem (CID 5133000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).