3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H55FN10O5 — CID 176933190

About 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176933190) has the molecular formula C45H55FN10O5 and a molecular weight of 835.00 g/mol. Its IUPAC name is 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176933190
• Molecular Formula: C45H55FN10O5
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.43
• IUPAC Name: 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCC(CCC4CCN(C(=O)c5cc6ccc([C@H]7CCCN(C(=O)CCn8ccnn8)C7)c(F)c6[nH]5)CC4)CC3)cc21
• InChI: InChI=1S/C45H55FN10O5/c1-51-38-25-31(6-9-36(38)56(45(51)61)37-10-11-39(57)49-43(37)59)27-52-19-12-29(13-20-52)4-5-30-14-21-53(22-15-30)44(60)35-26-32-7-8-34(41(46)42(32)48-35)33-3-2-18-54(28-33)40(58)16-23-55-24-17-47-50-55/h6-9,17,24-26,29-30,33,37,48H,2-5,10-16,18-23,27-28H2,1H3,(H,49,57,59)/t33-,37?/m0/s1
• InChIKey: IZDQRZBVDSHIFR-AYZYUMGXSA-N
• XLogP: 4.87
• TPSA: 163.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176933190) is 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCC(CCC4CCN(C(=O)c5cc6ccc([C@H]7CCCN(C(=O)CCn8ccnn8)C7)c(F)c6[nH]5)CC4)CC3)cc21.

What is the InChIKey of 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is IZDQRZBVDSHIFR-AYZYUMGXSA-N. The full InChI is InChI=1S/C45H55FN10O5/c1-51-38-25-31(6-9-36(38)56(45(51)61)37-10-11-39(57)49-43(37)59)27-52-19-12-29(13-20-52)4-5-30-14-21-53(22-15-30)44(60)35-26-32-7-8-34(41(46)42(32)48-35)33-3-2-18-54(28-33)40(58)16-23-55-24-17-47-50-55/h6-9,17,24-26,29-30,33,37,48H,2-5,10-16,18-23,27-28H2,1H3,(H,49,57,59)/t33-,37?/m0/s1.

What are the key properties of 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 835.00 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[2-[1-[7-fluoro-6-[(3R)-1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-2-carbonyl]piperidin-4-yl]ethyl]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176933190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).