ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

C21H16FNO2 — CID 50901618

IUPACethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc2c3ccccc3ccn12
InChIInChI=1S/C21H16FNO2/c1-2-25-21(24)20-18(15-7-9-16(22)10-8-15)13-19-17-6-4-3-5-14(17)11-12-23(19)20/h3-13H,2H2,1H3
InChIKeyZFQRGWDHLBAAQG-UHFFFAOYSA-N
MW333.36 g/mol
LogP5.08
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 50901618) has the molecular formula C21H16FNO2 and a molecular weight of 333.36 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID50901618
Molecular FormulaC21H16FNO2
Molecular Weight333.36 g/mol
Exact Mass333.12
IUPAC Nameethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc2c3ccccc3ccn12
InChIInChI=1S/C21H16FNO2/c1-2-25-21(24)20-18(15-7-9-16(22)10-8-15)13-19-17-6-4-3-5-14(17)11-12-23(19)20/h3-13H,2H2,1H3
InChIKeyZFQRGWDHLBAAQG-UHFFFAOYSA-N
XLogP5.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.36
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 50901618) is ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)cc2c3ccccc3ccn12.
What is the InChIKey of ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is ZFQRGWDHLBAAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2/c1-2-25-21(24)20-18(15-7-9-16(22)10-8-15)13-19-17-6-4-3-5-14(17)11-12-23(19)20/h3-13H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 50901618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).