3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C54H61FN10O7 — CID 176933188

About 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176933188) has the molecular formula C54H61FN10O7 and a molecular weight of 981.14 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176933188
• Molecular Formula: C54H61FN10O7
• Molecular Weight: 981.14 g/mol
• Exact Mass: 980.47
• IUPAC Name: 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(CCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)ccc1-c1cc(C2=CCCN(C(=O)C(C)C)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4OC)CC3)cc12
• InChI: InChI=1S/C54H61FN10O7/c1-33(2)52(68)64-19-8-10-35(32-64)38-30-39(40-31-41(57-48(40)47(38)55)53(69)63-27-25-62(26-28-63)50-44(71-4)12-7-18-56-50)37-14-13-36(29-45(37)72-5)61-23-21-60(22-24-61)20-17-34-9-6-11-42-49(34)59(3)54(70)65(42)43-15-16-46(66)58-51(43)67/h6-7,9-14,18,29-31,33,43,57H,8,15-17,19-28,32H2,1-5H3,(H,58,66,67)
• InChIKey: YWYDBGDHKIEYOZ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 170.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.14
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176933188) is 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1cc(N2CCN(CCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)ccc1-c1cc(C2=CCCN(C(=O)C(C)C)C2)c(F)c2[nH]c(C(=O)N3CCN(c4ncccc4OC)CC3)cc12.

What is the InChIKey of 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YWYDBGDHKIEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61FN10O7/c1-33(2)52(68)64-19-8-10-35(32-64)38-30-39(40-31-41(57-48(40)47(38)55)53(69)63-27-25-62(26-28-63)50-44(71-4)12-7-18-56-50)37-14-13-36(29-45(37)72-5)61-23-21-60(22-24-61)20-17-34-9-6-11-42-49(34)59(3)54(70)65(42)43-15-16-46(66)58-51(43)67/h6-7,9-14,18,29-31,33,43,57H,8,15-17,19-28,32H2,1-5H3,(H,58,66,67).

What are the key properties of 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 981.14 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[4-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-6-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-3-methoxyphenyl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176933188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).