3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H51FN8O5 — CID 176933811

About 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176933811) has the molecular formula C45H51FN8O5 and a molecular weight of 802.95 g/mol. Its IUPAC name is 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176933811
• Molecular Formula: C45H51FN8O5
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.40
• IUPAC Name: 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC[C@H](c2cc(-c3ccc(N4CCN(CCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)c3cc(C(=O)N4CCC4)[nH]c3c2F)C1
• InChI: InChI=1S/C45H51FN8O5/c1-28(55)53-17-4-7-31(27-53)34-25-33(35-26-36(47-42(35)41(34)46)44(58)52-18-5-19-52)30-9-11-32(12-10-30)51-22-20-50(21-23-51)16-3-6-29-8-13-37-39(24-29)49(2)45(59)54(37)38-14-15-40(56)48-43(38)57/h8-13,24-26,31,38,47H,3-7,14-23,27H2,1-2H3,(H,48,56,57)/t31-,38?/m0/s1
• InChIKey: YLRKHLXYAHFCQX-LHSYUTFLSA-N
• XLogP: 4.93
• TPSA: 135.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176933811) is 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(=O)N1CCC[C@H](c2cc(-c3ccc(N4CCN(CCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)c3cc(C(=O)N4CCC4)[nH]c3c2F)C1.

What is the InChIKey of 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YLRKHLXYAHFCQX-LHSYUTFLSA-N. The full InChI is InChI=1S/C45H51FN8O5/c1-28(55)53-17-4-7-31(27-53)34-25-33(35-26-36(47-42(35)41(34)46)44(58)52-18-5-19-52)30-9-11-32(12-10-30)51-22-20-50(21-23-51)16-3-6-29-8-13-37-39(24-29)49(2)45(59)54(37)38-14-15-40(56)48-43(38)57/h8-13,24-26,31,38,47H,3-7,14-23,27H2,1-2H3,(H,48,56,57)/t31-,38?/m0/s1.

What are the key properties of 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 802.95 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[4-[6-[(3R)-1-acetylpiperidin-3-yl]-2-(azetidine-1-carbonyl)-7-fluoro-1H-indol-4-yl]phenyl]piperazin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176933811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).