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

C34H28FNO5 — CID 18441986

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

(9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid (PubChem CID 18441986) has the molecular formula C34H28FNO5 and a molecular weight of 549.60 g/mol. Its IUPAC name is (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid.

Molecular Properties

• Compound Name: (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid
• PubChem CID: 18441986
• Molecular Formula: C34H28FNO5
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.20
• IUPAC Name: (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid
• SMILES: O=C(OCc1ccccc1)c1ccc(-c2c(C(=O)O)c(CCc3ccc(F)cc3)cc3c2C(=O)N2CCC[C@@H]32)cc1
• InChI: InChI=1S/C34H28FNO5/c35-26-16-9-21(10-17-26)8-11-25-19-27-28-7-4-18-36(28)32(37)31(27)29(30(25)33(38)39)23-12-14-24(15-13-23)34(40)41-20-22-5-2-1-3-6-22/h1-3,5-6,9-10,12-17,19,28H,4,7-8,11,18,20H2,(H,38,39)/t28-/m0/s1
• InChIKey: VALMELZMCJNBFF-NDEPHWFRSA-N
• XLogP: 6.62
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid?

The IUPAC name of (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid (CID 18441986) is (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid.

What is the SMILES notation for (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid?

The canonical SMILES for (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid is O=C(OCc1ccccc1)c1ccc(-c2c(C(=O)O)c(CCc3ccc(F)cc3)cc3c2C(=O)N2CCC[C@@H]32)cc1.

What is the InChIKey of (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid?

The InChIKey is VALMELZMCJNBFF-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H28FNO5/c35-26-16-9-21(10-17-26)8-11-25-19-27-28-7-4-18-36(28)32(37)31(27)29(30(25)33(38)39)23-12-14-24(15-13-23)34(40)41-20-22-5-2-1-3-6-22/h1-3,5-6,9-10,12-17,19,28H,4,7-8,11,18,20H2,(H,38,39)/t28-/m0/s1.

What are the key properties of (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid?

(9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid has a molecular weight of 549.60 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid is sourced from PubChem (CID 18441986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).