6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate

C36H41FN2O6 — CID 141493275

About 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate

6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate (PubChem CID 141493275) has the molecular formula C36H41FN2O6 and a molecular weight of 616.73 g/mol. Its IUPAC name is 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate
• PubChem CID: 141493275
• Molecular Formula: C36H41FN2O6
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.29
• IUPAC Name: 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate
• SMILES: CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCCCCCOC(=O)c2cccnc2)c(-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C36H41FN2O6/c1-25(2)39-32-12-6-5-11-31(32)35(26-13-15-28(37)16-14-26)33(39)18-17-29(40)22-30(41)23-34(42)44-20-7-3-4-8-21-45-36(43)27-10-9-19-38-24-27/h5-6,9-19,24-25,29-30,40-41H,3-4,7-8,20-23H2,1-2H3/b18-17+/t29-,30-/m1/s1
• InChIKey: RHNZNQQDODQINM-CXZIULJXSA-N
• XLogP: 6.90
• TPSA: 110.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate?

The IUPAC name of 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate (CID 141493275) is 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate.

What is the SMILES notation for 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate?

The canonical SMILES for 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OCCCCCCOC(=O)c2cccnc2)c(-c2ccc(F)cc2)c2ccccc21.

What is the InChIKey of 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate?

The InChIKey is RHNZNQQDODQINM-CXZIULJXSA-N. The full InChI is InChI=1S/C36H41FN2O6/c1-25(2)39-32-12-6-5-11-31(32)35(26-13-15-28(37)16-14-26)33(39)18-17-29(40)22-30(41)23-34(42)44-20-7-3-4-8-21-45-36(43)27-10-9-19-38-24-27/h5-6,9-19,24-25,29-30,40-41H,3-4,7-8,20-23H2,1-2H3/b18-17+/t29-,30-/m1/s1.

What are the key properties of 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate?

6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate has a molecular weight of 616.73 g/mol, XLogP of 6.90, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate is sourced from PubChem (CID 141493275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).