3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine

C59H65Cl2F3N10O3 — CID 129201480

About 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine

3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine (PubChem CID 129201480) has the molecular formula C59H65Cl2F3N10O3 and a molecular weight of 1090.14 g/mol. Its IUPAC name is 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine
• PubChem CID: 129201480
• Molecular Formula: C59H65Cl2F3N10O3
• Molecular Weight: 1090.14 g/mol
• Exact Mass: 1088.46
• IUPAC Name: 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine
• SMILES: COc1ncc(-c2cn(CCCN)c3ccc(CN4CCN(Cc5ccc(-c6cc(Cl)ccc6OCCN6CCN(Cc7cccc8c7c(-c7ccc(OC(F)(F)F)cc7)cn8CCCN)CC6)cc5Cl)CC4)cc23)cn1
• InChI: InChI=1S/C59H65Cl2F3N10O3/c1-75-58-67-34-46(35-68-58)51-39-73(19-3-17-65)54-15-7-41(31-50(51)54)36-70-25-27-71(28-26-70)37-44-9-8-43(32-53(44)61)49-33-47(60)12-16-56(49)76-30-29-69-21-23-72(24-22-69)38-45-5-2-6-55-57(45)52(40-74(55)20-4-18-66)42-10-13-48(14-11-42)77-59(62,63)64/h2,5-16,31-35,39-40H,3-4,17-30,36-38,65-66H2,1H3
• InChIKey: NMEUUMDVBHMIBD-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 128.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.14
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine?

The IUPAC name of 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine (CID 129201480) is 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine?

The canonical SMILES for 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine is COc1ncc(-c2cn(CCCN)c3ccc(CN4CCN(Cc5ccc(-c6cc(Cl)ccc6OCCN6CCN(Cc7cccc8c7c(-c7ccc(OC(F)(F)F)cc7)cn8CCCN)CC6)cc5Cl)CC4)cc23)cn1.

What is the InChIKey of 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine?

The InChIKey is NMEUUMDVBHMIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65Cl2F3N10O3/c1-75-58-67-34-46(35-68-58)51-39-73(19-3-17-65)54-15-7-41(31-50(51)54)36-70-25-27-71(28-26-70)37-44-9-8-43(32-53(44)61)49-33-47(60)12-16-56(49)76-30-29-69-21-23-72(24-22-69)38-45-5-2-6-55-57(45)52(40-74(55)20-4-18-66)42-10-13-48(14-11-42)77-59(62,63)64/h2,5-16,31-35,39-40H,3-4,17-30,36-38,65-66H2,1H3.

What are the key properties of 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine?

3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine has a molecular weight of 1090.14 g/mol, XLogP of 10.81, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine is sourced from PubChem (CID 129201480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).