ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate

C36H32FNO5 — CID 58820555

IUPACethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)cc2c(c1-c1ccc(C(=O)OCc3ccccc3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C36H32FNO5/c1-2-42-36(41)32-27(13-10-23-11-18-28(37)19-12-23)21-29-30-9-6-20-38(30)34(39)33(29)31(32)25-14-16-26(17-15-25)35(40)43-22-24-7-4-3-5-8-24/h3-5,7-8,11-12,14-19,21,30H,2,6,9-10,13,20,22H2,1H3/t30-/m0/s1
InChIKeyNXDSRNNREUMCLS-PMERELPUSA-N
MW577.65 g/mol
LogP7.10
Rot. Bonds9

About ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate

ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate (PubChem CID 58820555) has the molecular formula C36H32FNO5 and a molecular weight of 577.65 g/mol. Its IUPAC name is ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate.

Molecular Properties

Compound Nameethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate
PubChem CID58820555
Molecular FormulaC36H32FNO5
Molecular Weight577.65 g/mol
Exact Mass577.23
IUPAC Nameethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)cc2c(c1-c1ccc(C(=O)OCc3ccccc3)cc1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C36H32FNO5/c1-2-42-36(41)32-27(13-10-23-11-18-28(37)19-12-23)21-29-30-9-6-20-38(30)34(39)33(29)31(32)25-14-16-26(17-15-25)35(40)43-22-24-7-4-3-5-8-24/h3-5,7-8,11-12,14-19,21,30H,2,6,9-10,13,20,22H2,1H3/t30-/m0/s1
InChIKeyNXDSRNNREUMCLS-PMERELPUSA-N
XLogP7.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate?
The IUPAC name of ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate (CID 58820555) is ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate.
What is the SMILES notation for ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate?
The canonical SMILES for ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)cc2c(c1-c1ccc(C(=O)OCc3ccccc3)cc1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate?
The InChIKey is NXDSRNNREUMCLS-PMERELPUSA-N. The full InChI is InChI=1S/C36H32FNO5/c1-2-42-36(41)32-27(13-10-23-11-18-28(37)19-12-23)21-29-30-9-6-20-38(30)34(39)33(29)31(32)25-14-16-26(17-15-25)35(40)43-22-24-7-4-3-5-8-24/h3-5,7-8,11-12,14-19,21,30H,2,6,9-10,13,20,22H2,1H3/t30-/m0/s1.
What are the key properties of ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate?
ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate has a molecular weight of 577.65 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylate is sourced from PubChem (CID 58820555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).