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

C17H12ClF4NO2 — CID 15438203

IUPACethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)C(F)(F)Cl)c2c3ccccc3ccn12
InChIInChI=1S/C17H12ClF4NO2/c1-2-25-15(24)13-9-12(16(19,20)17(18,21)22)14-11-6-4-3-5-10(11)7-8-23(13)14/h3-9H,2H2,1H3
InChIKeyZKLCVYQUZKLBKD-UHFFFAOYSA-N
MW373.73 g/mol
LogP5.19
Rot. Bonds4

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

ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 15438203) has the molecular formula C17H12ClF4NO2 and a molecular weight of 373.73 g/mol. Its IUPAC name is ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID15438203
Molecular FormulaC17H12ClF4NO2
Molecular Weight373.73 g/mol
Exact Mass373.05
IUPAC Nameethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)C(F)(F)Cl)c2c3ccccc3ccn12
InChIInChI=1S/C17H12ClF4NO2/c1-2-25-15(24)13-9-12(16(19,20)17(18,21)22)14-11-6-4-3-5-10(11)7-8-23(13)14/h3-9H,2H2,1H3
InChIKeyZKLCVYQUZKLBKD-UHFFFAOYSA-N
XLogP5.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.73
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Trimethyl pyrrolo(2,1-A)isoquinoline-1,2,3-tricarboxylate
CID 628301
Ethyl isoquinolin-3-carboxylate
CID 11435602
Diethyl 2-phenylindolizine-1,3-dicarboxylate
CID 44531961
Ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901618
methyl 1-[(6-chloro-3-pyridinyl)methyl]-1H-indole-2-carboxylate
CID 3742474
Ethyl 9-benzyl-beta-carboline-3-carboxylate
CID 13383905
Ethyl 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 16092377
ethyl 9-pentyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 56651696
Ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187134
4-Ethyl-9-methyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 44319650
Ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 852121
Ethyl 2-(4-chlorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901617

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 15438203) is ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(C(F)(F)C(F)(F)Cl)c2c3ccccc3ccn12.
What is the InChIKey of ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is ZKLCVYQUZKLBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO2/c1-2-25-15(24)13-9-12(16(19,20)17(18,21)22)14-11-6-4-3-5-10(11)7-8-23(13)14/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 373.73 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 15438203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).