2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide

C44H51FN8O5 — CID 176933165

About 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide

2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide (PubChem CID 176933165) has the molecular formula C44H51FN8O5 and a molecular weight of 790.94 g/mol. Its IUPAC name is 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide
• PubChem CID: 176933165
• Molecular Formula: C44H51FN8O5
• Molecular Weight: 790.94 g/mol
• Exact Mass: 790.40
• IUPAC Name: 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide
• SMILES: CC(=O)N1CCC[C@H](c2c(F)c3cc(C(=O)N(C)C)cc(-c4ccc(N5CCN(CCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)cc4)c3n2C)C1
• InChI: InChI=1S/C44H51FN8O5/c1-27(54)52-18-7-9-30(26-52)40-38(45)34-25-31(43(57)47(2)3)24-33(41(34)48(40)4)28-11-13-32(14-12-28)51-22-20-50(21-23-51)19-17-29-8-6-10-35-39(29)49(5)44(58)53(35)36-15-16-37(55)46-42(36)56/h6,8,10-14,24-25,30,36H,7,9,15-23,26H2,1-5H3,(H,46,55,56)/t30-,36?/m0/s1
• InChIKey: CKULXBJHCGDYIJ-GYSVSWRBSA-N
• XLogP: 4.41
• TPSA: 125.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide?

The IUPAC name of 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide (CID 176933165) is 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide.

What is the SMILES notation for 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide?

The canonical SMILES for 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide is CC(=O)N1CCC[C@H](c2c(F)c3cc(C(=O)N(C)C)cc(-c4ccc(N5CCN(CCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)cc4)c3n2C)C1.

What is the InChIKey of 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide?

The InChIKey is CKULXBJHCGDYIJ-GYSVSWRBSA-N. The full InChI is InChI=1S/C44H51FN8O5/c1-27(54)52-18-7-9-30(26-52)40-38(45)34-25-31(43(57)47(2)3)24-33(41(34)48(40)4)28-11-13-32(14-12-28)51-22-20-50(21-23-51)19-17-29-8-6-10-35-39(29)49(5)44(58)53(35)36-15-16-37(55)46-42(36)56/h6,8,10-14,24-25,30,36H,7,9,15-23,26H2,1-5H3,(H,46,55,56)/t30-,36?/m0/s1.

What are the key properties of 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide?

2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide has a molecular weight of 790.94 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-acetylpiperidin-3-yl]-7-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]phenyl]-3-fluoro-N,N,1-trimethylindole-5-carboxamide is sourced from PubChem (CID 176933165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).