ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate

C20H20N2O3 — CID 143098228

IUPACethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate
SMILESC=Cc1c(/C=C\CC)n(C(=O)OCC)c2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C20H20N2O3/c1-4-7-12-16-13(5-2)17-18(22(16)20(24)25-6-3)14-10-8-9-11-15(14)19(23)21-17/h5,7-12H,2,4,6H2,1,3H3,(H,21,23)/b12-7-
InChIKeyFYCAGKLLHLOXEH-GHXNOFRVSA-N
MW336.39 g/mol
LogP4.55
Rot. Bonds4

About ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate

ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate (PubChem CID 143098228) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate
PubChem CID143098228
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate
SMILESC=Cc1c(/C=C\CC)n(C(=O)OCC)c2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C20H20N2O3/c1-4-7-12-16-13(5-2)17-18(22(16)20(24)25-6-3)14-10-8-9-11-15(14)19(23)21-17/h5,7-12H,2,4,6H2,1,3H3,(H,21,23)/b12-7-
InChIKeyFYCAGKLLHLOXEH-GHXNOFRVSA-N
XLogP4.55
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate (CID 143098228) is ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate is C=Cc1c(/C=C\CC)n(C(=O)OCC)c2c1[nH]c(=O)c1ccccc12.
What is the InChIKey of ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate?
The InChIKey is FYCAGKLLHLOXEH-GHXNOFRVSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-4-7-12-16-13(5-2)17-18(22(16)20(24)25-6-3)14-10-8-9-11-15(14)19(23)21-17/h5,7-12H,2,4,6H2,1,3H3,(H,21,23)/b12-7-.
What are the key properties of ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate?
ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-but-1-enyl]-3-ethenyl-5-oxo-4H-pyrrolo[3,2-c]isoquinoline-1-carboxylate is sourced from PubChem (CID 143098228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).