5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide

C62H68Cl2F4N10O4S — CID 129201541

About 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide

5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide (PubChem CID 129201541) has the molecular formula C62H68Cl2F4N10O4S and a molecular weight of 1196.26 g/mol. Its IUPAC name is 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide
• PubChem CID: 129201541
• Molecular Formula: C62H68Cl2F4N10O4S
• Molecular Weight: 1196.26 g/mol
• Exact Mass: 1194.45
• IUPAC Name: 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide
• SMILES: CS(=O)(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCC(N)c2cc(F)c(-c3cn(CCCN)c4ccc(CN5CCN(Cc6ccccc6Cl)CC5)cc34)c(C(N)=O)c2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12
• InChI: InChI=1S/C62H68Cl2F4N10O4S/c1-83(80,81)72-34-46-31-47(82-62(66,67)68)13-14-48(46)52-39-78(58-15-11-41(29-49(52)58)35-73-21-25-75(26-22-73)37-43-7-2-4-9-54(43)63)20-17-57(70)45-32-51(61(71)79)60(56(65)33-45)53-40-77(19-6-18-69)59-16-12-42(30-50(53)59)36-74-23-27-76(28-24-74)38-44-8-3-5-10-55(44)64/h2-5,7-16,29-33,39-40,57,72H,6,17-28,34-38,69-70H2,1H3,(H2,71,79)
• InChIKey: ORPBSOYUIOIIIK-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 173.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.26
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?

The IUPAC name of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide (CID 129201541) is 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide.

What is the SMILES notation for 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?

The canonical SMILES for 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide is CS(=O)(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCC(N)c2cc(F)c(-c3cn(CCCN)c4ccc(CN5CCN(Cc6ccccc6Cl)CC5)cc34)c(C(N)=O)c2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12.

What is the InChIKey of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?

The InChIKey is ORPBSOYUIOIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68Cl2F4N10O4S/c1-83(80,81)72-34-46-31-47(82-62(66,67)68)13-14-48(46)52-39-78(58-15-11-41(29-49(52)58)35-73-21-25-75(26-22-73)37-43-7-2-4-9-54(43)63)20-17-57(70)45-32-51(61(71)79)60(56(65)33-45)53-40-77(19-6-18-69)59-16-12-42(30-50(53)59)36-74-23-27-76(28-24-74)38-44-8-3-5-10-55(44)64/h2-5,7-16,29-33,39-40,57,72H,6,17-28,34-38,69-70H2,1H3,(H2,71,79).

What are the key properties of 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide?

5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide has a molecular weight of 1196.26 g/mol, XLogP of 10.50, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 129201541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).