ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C23H21F2NO4 — CID 58147606

IUPACethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2n1CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C23H21F2NO4/c1-4-30-23(27)19-11-17(15-6-5-14(24)10-18(15)25)22-16-12-21(29-3)20(28-2)9-13(16)7-8-26(19)22/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyBVYCOGIBXAMKBG-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.85
Rot. Bonds5

About ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 58147606) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID58147606
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Nameethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2n1CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C23H21F2NO4/c1-4-30-23(27)19-11-17(15-6-5-14(24)10-18(15)25)22-16-12-21(29-3)20(28-2)9-13(16)7-8-26(19)22/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyBVYCOGIBXAMKBG-UHFFFAOYSA-N
XLogP4.85
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 58147606) is ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2n1CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is BVYCOGIBXAMKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-4-30-23(27)19-11-17(15-6-5-14(24)10-18(15)25)22-16-12-21(29-3)20(28-2)9-13(16)7-8-26(19)22/h5-6,9-12H,4,7-8H2,1-3H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 58147606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).