3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione

C37H40FN5O4 — CID 176931666

About 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione

3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione (PubChem CID 176931666) has the molecular formula C37H40FN5O4 and a molecular weight of 637.76 g/mol. Its IUPAC name is 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione
• PubChem CID: 176931666
• Molecular Formula: C37H40FN5O4
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.31
• IUPAC Name: 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(CCCc3ccc(C4CCC(=O)NC4=O)cc3)CC2)ccc1-c1ccc(F)c2[nH]c(C(=O)N3CCC3)cc12
• InChI: InChI=1S/C37H40FN5O4/c1-47-33-22-26(9-10-29(33)28-11-13-31(38)35-30(28)23-32(39-35)37(46)43-16-3-17-43)42-20-18-41(19-21-42)15-2-4-24-5-7-25(8-6-24)27-12-14-34(44)40-36(27)45/h5-11,13,22-23,27,39H,2-4,12,14-21H2,1H3,(H,40,44,45)
• InChIKey: PSVDLEYXSLHPTQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione (CID 176931666) is 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione is COc1cc(N2CCN(CCCc3ccc(C4CCC(=O)NC4=O)cc3)CC2)ccc1-c1ccc(F)c2[nH]c(C(=O)N3CCC3)cc12.

What is the InChIKey of 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione?

The InChIKey is PSVDLEYXSLHPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O4/c1-47-33-22-26(9-10-29(33)28-11-13-31(38)35-30(28)23-32(39-35)37(46)43-16-3-17-43)42-20-18-41(19-21-42)15-2-4-24-5-7-25(8-6-24)27-12-14-34(44)40-36(27)45/h5-11,13,22-23,27,39H,2-4,12,14-21H2,1H3,(H,40,44,45).

What are the key properties of 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione?

3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione has a molecular weight of 637.76 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[4-[2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]propyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176931666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).