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

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

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Related Compounds

ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
CID 11415518
4-[(E)-but-1-enyl]-3-hydroxy-1H-quinolin-2-one
CID 142398582
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
3-(4-ethoxybenzoyl)-4-hydroxy-2H-isoquinolin-1-one
CID 135530979
2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
CID 24875843
3-[(Z)-but-1-enyl]-1-[(2E,4E)-5-[3-ethenyl-2,4,5-tris[(Z)-prop-1-enyl]pyrrol-1-yl]hepta-2,4,6-trien-3-yl]-2-[(Z)-prop-1-enyl]indole
CID 143953082
ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091
ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate
CID 11088298
ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 165441491
ethyl 2-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)acetate
CID 67641154
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327

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).