3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine

C64H72Cl2F6N10O4 — CID 129201034

About 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine (PubChem CID 129201034) has the molecular formula C64H72Cl2F6N10O4 and a molecular weight of 1230.24 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine.

Molecular Properties

• Compound Name: 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine
• PubChem CID: 129201034
• Molecular Formula: C64H72Cl2F6N10O4
• Molecular Weight: 1230.24 g/mol
• Exact Mass: 1228.50
• IUPAC Name: 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine
• SMILES: COc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCC(N)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4CN)c4cc(CN5CCN(Cc6cccc(OC)c6Cl)CC5)ccc43)CC2)c(Cl)c1
• InChI: InChI=1S/C64H72Cl2F6N10O4/c1-83-48-10-9-44(57(65)33-48)38-79-25-21-77(22-26-79)37-43-8-16-59-54(30-43)56(52-14-12-50(32-47(52)35-74)86-64(70,71)72)41-82(59)20-17-61(75)76-18-4-19-81-40-55(51-13-11-49(31-46(51)34-73)85-63(67,68)69)53-29-42(7-15-58(53)81)36-78-23-27-80(28-24-78)39-45-5-3-6-60(84-2)62(45)66/h3,5-16,29-33,40-41,61,76H,4,17-28,34-39,73-75H2,1-2H3
• InChIKey: WSNVGKLBPCYZBM-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 149.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.24
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine?

The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine (CID 129201034) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine.

What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine?

The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine is COc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCC(N)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4CN)c4cc(CN5CCN(Cc6cccc(OC)c6Cl)CC5)ccc43)CC2)c(Cl)c1.

What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine?

The InChIKey is WSNVGKLBPCYZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72Cl2F6N10O4/c1-83-48-10-9-44(57(65)33-48)38-79-25-21-77(22-26-79)37-43-8-16-59-54(30-43)56(52-14-12-50(32-47(52)35-74)86-64(70,71)72)41-82(59)20-17-61(75)76-18-4-19-81-40-55(51-13-11-49(31-46(51)34-73)85-63(67,68)69)53-29-42(7-15-58(53)81)36-78-23-27-80(28-24-78)39-45-5-3-6-60(84-2)62(45)66/h3,5-16,29-33,40-41,61,76H,4,17-28,34-39,73-75H2,1-2H3.

What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine?

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine has a molecular weight of 1230.24 g/mol, XLogP of 11.96, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine is sourced from PubChem (CID 129201034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).