ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate

C28H32FNO7 — CID 68615862

About ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate

ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate (PubChem CID 68615862) has the molecular formula C28H32FNO7 and a molecular weight of 513.56 g/mol. Its IUPAC name is ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate.

Molecular Properties

• Compound Name: ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate
• PubChem CID: 68615862
• Molecular Formula: C28H32FNO7
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate
• SMILES: CCOC(=O)Oc1c(-c2ccc(OC)c(OC)c2F)c(C)n2c1-c1cc(OC)c(OC)cc1CC2CC
• InChI: InChI=1S/C28H32FNO7/c1-8-17-12-16-13-21(33-5)22(34-6)14-19(16)25-27(37-28(31)36-9-2)23(15(3)30(17)25)18-10-11-20(32-4)26(35-7)24(18)29/h10-11,13-14,17H,8-9,12H2,1-7H3
• InChIKey: CWNMERSULFNYKQ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 77.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate?

The IUPAC name of ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate (CID 68615862) is ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate.

What is the SMILES notation for ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate?

The canonical SMILES for ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate is CCOC(=O)Oc1c(-c2ccc(OC)c(OC)c2F)c(C)n2c1-c1cc(OC)c(OC)cc1CC2CC.

What is the InChIKey of ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate?

The InChIKey is CWNMERSULFNYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO7/c1-8-17-12-16-13-21(33-5)22(34-6)14-19(16)25-27(37-28(31)36-9-2)23(15(3)30(17)25)18-10-11-20(32-4)26(35-7)24(18)29/h10-11,13-14,17H,8-9,12H2,1-7H3.

What are the key properties of ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate?

ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate has a molecular weight of 513.56 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate is sourced from PubChem (CID 68615862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).