ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate

C15H11F2NO2 — CID 11231176

IUPACethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)c(F)c2c3ccccc3ccn12
InChIInChI=1S/C15H11F2NO2/c1-2-20-15(19)14-12(17)11(16)13-10-6-4-3-5-9(10)7-8-18(13)14/h3-8H,2H2,1H3
InChIKeyJAGHDMJLLCZFAT-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.55
Rot. Bonds2

About ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11231176) has the molecular formula C15H11F2NO2 and a molecular weight of 275.25 g/mol. Its IUPAC name is ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11231176
Molecular FormulaC15H11F2NO2
Molecular Weight275.25 g/mol
Exact Mass275.08
IUPAC Nameethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)c(F)c2c3ccccc3ccn12
InChIInChI=1S/C15H11F2NO2/c1-2-20-15(19)14-12(17)11(16)13-10-6-4-3-5-9(10)7-8-18(13)14/h3-8H,2H2,1H3
InChIKeyJAGHDMJLLCZFAT-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
methyl 1-methyl-1H-indole-2-carboxylate
CID 258548
Trimethyl pyrrolo(2,1-A)isoquinoline-1,2,3-tricarboxylate
CID 628301
Methyl 9-acetylpyrido[3,4-b]indole-3-carboxylate
CID 363114
ethyl 1-ethyl-3-formyl-1H-indole-2-carboxylate
CID 5236937
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11231176) is ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(F)c(F)c2c3ccccc3ccn12.
What is the InChIKey of ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is JAGHDMJLLCZFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO2/c1-2-20-15(19)14-12(17)11(16)13-10-6-4-3-5-9(10)7-8-18(13)14/h3-8H,2H2,1H3.
What are the key properties of ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 275.25 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11231176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).