ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate

C12H9F2NO3 — CID 4587029

IUPACethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(F)cc(F)cc2c1C=O
InChIInChI=1S/C12H9F2NO3/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
InChIKeyQUIDYGCZHWXPCZ-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.44
Rot. Bonds3

About ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate

ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate (PubChem CID 4587029) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate
PubChem CID4587029
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Nameethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(F)cc(F)cc2c1C=O
InChIInChI=1S/C12H9F2NO3/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
InChIKeyQUIDYGCZHWXPCZ-UHFFFAOYSA-N
XLogP2.44
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-fluoro-3-formyl-1H-indole-2-carboxylate
CID 4580008
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 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
CID 3366220
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
CID 141419828
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 3-formyl-4,6-dimethyl-1H-indole-2-carboxylate
CID 3301707
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbaldehyde;5,7-difluoro-2-(4-fluorophenyl)-1H-indole-3-carbohydrazide;ethane;methoxymethane
CID 172606579
ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate
CID 163367153

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate (CID 4587029) is ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(F)cc(F)cc2c1C=O.
What is the InChIKey of ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate?
The InChIKey is QUIDYGCZHWXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/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 5,7-difluoro-3-formyl-1H-indole-2-carboxylate?
ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate has a molecular weight of 253.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate is sourced from PubChem (CID 4587029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).