ethyl 1-(difluoromethyl)indole-2-carboxylate

C12H11F2NO2 — CID 56618852

IUPACethyl 1-(difluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1C(F)F
InChIInChI=1S/C12H11F2NO2/c1-2-17-11(16)10-7-8-5-3-4-6-9(8)15(10)12(13)14/h3-7,12H,2H2,1H3
InChIKeyQWZFOKRTEHNMOB-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.21
Rot. Bonds3

About ethyl 1-(difluoromethyl)indole-2-carboxylate

ethyl 1-(difluoromethyl)indole-2-carboxylate (PubChem CID 56618852) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)indole-2-carboxylate
PubChem CID56618852
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Nameethyl 1-(difluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1C(F)F
InChIInChI=1S/C12H11F2NO2/c1-2-17-11(16)10-7-8-5-3-4-6-9(8)15(10)12(13)14/h3-7,12H,2H2,1H3
InChIKeyQWZFOKRTEHNMOB-UHFFFAOYSA-N
XLogP3.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-2-(2-methylindol-1-yl)acetate
CID 81297133
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
CID 119084453
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-(2,4-difluorophenyl)indole-2-carboxylate
CID 19820205
ethyl 2-fluoro-2-(2-oxoquinolin-1-yl)acetate
CID 81297624
ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
CID 58008871
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indole-2-carboxylate
CID 71206188

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)indole-2-carboxylate (CID 56618852) is ethyl 1-(difluoromethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1C(F)F.
What is the InChIKey of ethyl 1-(difluoromethyl)indole-2-carboxylate?
The InChIKey is QWZFOKRTEHNMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-2-17-11(16)10-7-8-5-3-4-6-9(8)15(10)12(13)14/h3-7,12H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)indole-2-carboxylate?
ethyl 1-(difluoromethyl)indole-2-carboxylate has a molecular weight of 239.22 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 56618852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).