2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid

C25H25FN2O3 — CID 118690848

About 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid

2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid (PubChem CID 118690848) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid
• PubChem CID: 118690848
• Molecular Formula: C25H25FN2O3
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.18
• IUPAC Name: 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid
• SMILES: O=C(O)c1ccc([C@@H](O)CC2c3c(F)cccc3-c3cncn32)cc1C1CCCCC1
• InChI: InChI=1S/C25H25FN2O3/c26-20-8-4-7-18-22-13-27-14-28(22)21(24(18)20)12-23(29)16-9-10-17(25(30)31)19(11-16)15-5-2-1-3-6-15/h4,7-11,13-15,21,23,29H,1-3,5-6,12H2,(H,30,31)/t21?,23-/m0/s1
• InChIKey: PQXUSRORVDBQFB-YANBTOMASA-N
• XLogP: 5.46
• TPSA: 75.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid?

The IUPAC name of 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid (CID 118690848) is 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid.

What is the SMILES notation for 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid?

The canonical SMILES for 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid is O=C(O)c1ccc([C@@H](O)CC2c3c(F)cccc3-c3cncn32)cc1C1CCCCC1.

What is the InChIKey of 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid?

The InChIKey is PQXUSRORVDBQFB-YANBTOMASA-N. The full InChI is InChI=1S/C25H25FN2O3/c26-20-8-4-7-18-22-13-27-14-28(22)21(24(18)20)12-23(29)16-9-10-17(25(30)31)19(11-16)15-5-2-1-3-6-15/h4,7-11,13-15,21,23,29H,1-3,5-6,12H2,(H,30,31)/t21?,23-/m0/s1.

What are the key properties of 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid?

2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid has a molecular weight of 420.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 118690848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).