1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C55H61Cl2F6N9O — CID 129201440

About 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129201440) has the molecular formula C55H61Cl2F6N9O and a molecular weight of 1049.05 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• PubChem CID: 129201440
• Molecular Formula: C55H61Cl2F6N9O
• Molecular Weight: 1049.05 g/mol
• Exact Mass: 1047.43
• IUPAC Name: 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• SMILES: NCCCn1cc(-c2ccc(C(N)CCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(CC(F)(F)F)CC5)ccc43)cc2CN)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
• InChI: InChI=1S/C55H61Cl2F6N9O/c56-49-3-1-4-50(57)48(49)33-69-21-19-67(20-22-69)32-38-6-14-53-45(28-38)47(35-71(53)17-2-16-64)43-12-9-40(29-41(43)30-65)51(66)15-18-72-34-46(39-7-10-42(11-8-39)73-55(61,62)63)44-27-37(5-13-52(44)72)31-68-23-25-70(26-24-68)36-54(58,59)60/h1,3-14,27-29,34-35,51H,2,15-26,30-33,36,64-66H2
• InChIKey: JUHMDEKVDOIHAR-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 110.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.05
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The IUPAC name of 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129201440) is 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

What is the SMILES notation for 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The canonical SMILES for 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(C(N)CCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(CC(F)(F)F)CC5)ccc43)cc2CN)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.

What is the InChIKey of 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The InChIKey is JUHMDEKVDOIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61Cl2F6N9O/c56-49-3-1-4-50(57)48(49)33-69-21-19-67(20-22-69)32-38-6-14-53-45(28-38)47(35-71(53)17-2-16-64)43-12-9-40(29-41(43)30-65)51(66)15-18-72-34-46(39-7-10-42(11-8-39)73-55(61,62)63)44-27-37(5-13-52(44)72)31-68-23-25-70(26-24-68)36-54(58,59)60/h1,3-14,27-29,34-35,51H,2,15-26,30-33,36,64-66H2.

What are the key properties of 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 1049.05 g/mol, XLogP of 11.03, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)-4-[1-(3-aminopropyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]-3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129201440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).