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

C16H12F3NO2 — CID 15438201

IUPACethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c2c3ccccc3ccn12
InChIInChI=1S/C16H12F3NO2/c1-2-22-15(21)13-9-12(16(17,18)19)14-11-6-4-3-5-10(11)7-8-20(13)14/h3-9H,2H2,1H3
InChIKeyLLUZBMGMONNOPI-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.29
Rot. Bonds2

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

ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 15438201) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID15438201
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Nameethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)c2c3ccccc3ccn12
InChIInChI=1S/C16H12F3NO2/c1-2-22-15(21)13-9-12(16(17,18)19)14-11-6-4-3-5-10(11)7-8-20(13)14/h3-9H,2H2,1H3
InChIKeyLLUZBMGMONNOPI-UHFFFAOYSA-N
XLogP4.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.29
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
2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957533
2-(dimethylamino)ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957536
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
ethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate
CID 56850272
Methyl 1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 1068376
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 15438201) is ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)c2c3ccccc3ccn12.
What is the InChIKey of ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is LLUZBMGMONNOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-2-22-15(21)13-9-12(16(17,18)19)14-11-6-4-3-5-10(11)7-8-20(13)14/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 307.27 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 15438201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).