2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)

C36H42F6N6O8 — CID 155518696

About 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)

2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155518696) has the molecular formula C36H42F6N6O8 and a molecular weight of 800.75 g/mol. Its IUPAC name is 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155518696
• Molecular Formula: C36H42F6N6O8
• Molecular Weight: 800.75 g/mol
• Exact Mass: 800.30
• IUPAC Name: 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C)cccc34)c[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H40N6O4.2C2HF3O2/c1-21-9-5-11-23-25(19-37-27(21)23)29(39)31(41)35-17-7-15-33-13-3-4-14-34-16-8-18-36-32(42)30(40)26-20-38-28-22(2)10-6-12-24(26)28;2*3-2(4,5)1(6)7/h5-6,9-12,19-20,33-34,37-38H,3-4,7-8,13-18H2,1-2H3,(H,35,41)(H,36,42);2*(H,6,7)
• InChIKey: IMTVXZPPXIEISQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 222.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.75
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155518696) is 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) is Cc1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C)cccc34)c[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IMTVXZPPXIEISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4.2C2HF3O2/c1-21-9-5-11-23-25(19-37-27(21)23)29(39)31(41)35-17-7-15-33-13-3-4-14-34-16-8-18-36-32(42)30(40)26-20-38-28-22(2)10-6-12-24(26)28;2*3-2(4,5)1(6)7/h5-6,9-12,19-20,33-34,37-38H,3-4,7-8,13-18H2,1-2H3,(H,35,41)(H,36,42);2*(H,6,7).

What are the key properties of 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?

2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 800.75 g/mol, XLogP of 4.57, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155518696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).