methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate

C12H9F2NO2 — CID 169189296

IUPACmethyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate
SMILESC=Cc1c(F)cc(F)c2cc(C(=O)OC)[nH]c12
InChIInChI=1S/C12H9F2NO2/c1-3-6-8(13)5-9(14)7-4-10(12(16)17-2)15-11(6)7/h3-5,15H,1H2,2H3
InChIKeyYBJREVVCWLVQSQ-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.88
Rot. Bonds2

About methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate

methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate (PubChem CID 169189296) has the molecular formula C12H9F2NO2 and a molecular weight of 237.20 g/mol. Its IUPAC name is methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate
PubChem CID169189296
Molecular FormulaC12H9F2NO2
Molecular Weight237.20 g/mol
Exact Mass237.06
IUPAC Namemethyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate
SMILESC=Cc1c(F)cc(F)c2cc(C(=O)OC)[nH]c12
InChIInChI=1S/C12H9F2NO2/c1-3-6-8(13)5-9(14)7-4-10(12(16)17-2)15-11(6)7/h3-5,15H,1H2,2H3
InChIKeyYBJREVVCWLVQSQ-UHFFFAOYSA-N
XLogP2.88
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-fluoro-4-hydroxy-1H-indole-2-carboxylate
CID 131390068
methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 53429425
methyl 6-chloro-7-fluoro-4-formyl-1H-indole-2-carboxylate
CID 176811321
methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517681
methyl 4-chloro-5-fluoro-1H-indole-2-carboxylate
CID 130408699
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
methyl 5-chloro-8-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 63376397
methyl 4-ethyl-6-fluoro-1H-indole-2-carboxylate
CID 146155137
dimethyl 7-hydroxy-4-methyl-1H-indole-2,5-dicarboxylate
CID 10706656
methyl 8-bromo-6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 46738864
methyl 7-hydroxy-1H-indole-2-carboxylate
CID 13089718

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate (CID 169189296) is methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate is C=Cc1c(F)cc(F)c2cc(C(=O)OC)[nH]c12.
What is the InChIKey of methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate?
The InChIKey is YBJREVVCWLVQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2/c1-3-6-8(13)5-9(14)7-4-10(12(16)17-2)15-11(6)7/h3-5,15H,1H2,2H3.
What are the key properties of methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate?
methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate has a molecular weight of 237.20 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethenyl-4,6-difluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 169189296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).