ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

C16H11F4NO2 — CID 101241562

IUPACethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)c(C(F)(F)F)c2c3ccccc3ccn12
InChIInChI=1S/C16H11F4NO2/c1-2-23-15(22)14-12(17)11(16(18,19)20)13-10-6-4-3-5-9(10)7-8-21(13)14/h3-8H,2H2,1H3
InChIKeyBEBRYRBOVCDNRD-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.43
Rot. Bonds2

About ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 101241562) has the molecular formula C16H11F4NO2 and a molecular weight of 325.26 g/mol. Its IUPAC name is ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID101241562
Molecular FormulaC16H11F4NO2
Molecular Weight325.26 g/mol
Exact Mass325.07
IUPAC Nameethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)c(C(F)(F)F)c2c3ccccc3ccn12
InChIInChI=1S/C16H11F4NO2/c1-2-23-15(22)14-12(17)11(16(18,19)20)13-10-6-4-3-5-9(10)7-8-21(13)14/h3-8H,2H2,1H3
InChIKeyBEBRYRBOVCDNRD-UHFFFAOYSA-N
XLogP4.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
Trimethyl pyrrolo(2,1-A)isoquinoline-1,2,3-tricarboxylate
CID 628301
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
ethyl 1-methyl-1H-indole-2-carboxylate
CID 143368
Ethyl isoquinolin-3-carboxylate
CID 11435602
Methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 1068376
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
3-Ethyl 1-methyl indolizine-1,3-dicarboxylate
CID 14688916
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
Diethyl 2-phenylindolizine-1,3-dicarboxylate
CID 44531961
Ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901618
[(2S)-1-methylpyrrolidin-2-yl]methyl quinoline-3-carboxylate
CID 73347339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 101241562) is ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(F)c(C(F)(F)F)c2c3ccccc3ccn12.
What is the InChIKey of ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is BEBRYRBOVCDNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO2/c1-2-23-15(22)14-12(17)11(16(18,19)20)13-10-6-4-3-5-9(10)7-8-21(13)14/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 325.26 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 101241562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).