2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide

C33H37Cl2F3N6O2 — CID 129185773

About 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide

2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide (PubChem CID 129185773) has the molecular formula C33H37Cl2F3N6O2 and a molecular weight of 677.60 g/mol. Its IUPAC name is 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide.

Molecular Properties

• Compound Name: 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide
• PubChem CID: 129185773
• Molecular Formula: C33H37Cl2F3N6O2
• Molecular Weight: 677.60 g/mol
• Exact Mass: 676.23
• IUPAC Name: 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide
• SMILES: NCC(N)C(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
• InChI: InChI=1S/C33H37Cl2F3N6O2/c34-28-3-1-4-29(35)27(28)20-43-15-13-42(14-16-43)19-22-5-10-31-25(17-22)26(23-6-8-24(9-7-23)46-33(36,37)38)21-44(31)12-2-11-41-32(45)30(40)18-39/h1,3-10,17,21,30H,2,11-16,18-20,39-40H2,(H,41,45)
• InChIKey: MGKCYTVZPKCWFK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 101.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide?

The IUPAC name of 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide (CID 129185773) is 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide.

What is the SMILES notation for 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide?

The canonical SMILES for 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide is NCC(N)C(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.

What is the InChIKey of 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide?

The InChIKey is MGKCYTVZPKCWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2F3N6O2/c34-28-3-1-4-29(35)27(28)20-43-15-13-42(14-16-43)19-22-5-10-31-25(17-22)26(23-6-8-24(9-7-23)46-33(36,37)38)21-44(31)12-2-11-41-32(45)30(40)18-39/h1,3-10,17,21,30H,2,11-16,18-20,39-40H2,(H,41,45).

What are the key properties of 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide?

2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide has a molecular weight of 677.60 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diamino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]propanamide is sourced from PubChem (CID 129185773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).