[(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran

C59H69F3N4O2S2 — CID 161425338

About [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran

[(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran (PubChem CID 161425338) has the molecular formula C59H69F3N4O2S2 and a molecular weight of 987.35 g/mol. Its IUPAC name is [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran.

Molecular Properties

• Compound Name: [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran
• PubChem CID: 161425338
• Molecular Formula: C59H69F3N4O2S2
• Molecular Weight: 987.35 g/mol
• Exact Mass: 986.48
• IUPAC Name: [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran
• SMILES: CCCCCCC(CCCN)C[C@@H]1CSCN1C(=O)c1nc(-c2cc3ccccc3[nH]2)sc1-c1cccc(C2C=Cc3ccccc32)c1.FC(F)(F)CCCCCCCCCc1cccc2ccoc12
• InChI: InChI=1S/C41H46N4OS2.C18H23F3O/c1-2-3-4-5-12-28(13-11-22-42)23-33-26-47-27-45(33)41(46)38-39(48-40(44-38)37-25-31-15-7-9-19-36(31)43-37)32-17-10-16-30(24-32)35-21-20-29-14-6-8-18-34(29)35;19-18(20,21)13-7-5-3-1-2-4-6-9-15-10-8-11-16-12-14-22-17(15)16/h6-10,14-21,24-25,28,33,35,43H,2-5,11-13,22-23,26-27,42H2,1H3;8,10-12,14H,1-7,9,13H2/t28?,33-,35?;/m1./s1
• InChIKey: VXHAJZNBXBRDOE-VXAYRGBCSA-N
• XLogP: 17.01
• TPSA: 88.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.35
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran?

The IUPAC name of [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran (CID 161425338) is [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran.

What is the SMILES notation for [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran?

The canonical SMILES for [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran is CCCCCCC(CCCN)C[C@@H]1CSCN1C(=O)c1nc(-c2cc3ccccc3[nH]2)sc1-c1cccc(C2C=Cc3ccccc32)c1.FC(F)(F)CCCCCCCCCc1cccc2ccoc12.

What is the InChIKey of [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran?

The InChIKey is VXHAJZNBXBRDOE-VXAYRGBCSA-N. The full InChI is InChI=1S/C41H46N4OS2.C18H23F3O/c1-2-3-4-5-12-28(13-11-22-42)23-33-26-47-27-45(33)41(46)38-39(48-40(44-38)37-25-31-15-7-9-19-36(31)43-37)32-17-10-16-30(24-32)35-21-20-29-14-6-8-18-34(29)35;19-18(20,21)13-7-5-3-1-2-4-6-9-15-10-8-11-16-12-14-22-17(15)16/h6-10,14-21,24-25,28,33,35,43H,2-5,11-13,22-23,26-27,42H2,1H3;8,10-12,14H,1-7,9,13H2/t28?,33-,35?;/m1./s1.

What are the key properties of [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran?

[(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran has a molecular weight of 987.35 g/mol, XLogP of 17.01, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[2-(3-aminopropyl)octyl]-1,3-thiazolidin-3-yl]-[5-[3-(1H-inden-1-yl)phenyl]-2-(1H-indol-2-yl)-1,3-thiazol-4-yl]methanone;7-(10,10,10-trifluorodecyl)-1-benzofuran is sourced from PubChem (CID 161425338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).