3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate

C34H40F3N5O8S — CID 67268714

About 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate

3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate (PubChem CID 67268714) has the molecular formula C34H40F3N5O8S and a molecular weight of 735.78 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate
• PubChem CID: 67268714
• Molecular Formula: C34H40F3N5O8S
• Molecular Weight: 735.78 g/mol
• Exact Mass: 735.25
• IUPAC Name: 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1[nH]c(-c2cccc(C(=O)NS(C)(=O)=O)c2)c[nH+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H39N5O6S.C2HF3O2/c1-5-23(38)12-7-6-8-13-28(35-30(39)18-25-20(2)34-27-15-14-24(43-3)17-26(25)27)31-33-19-29(36-31)21-10-9-11-22(16-21)32(40)37-44(4,41)42;3-2(4,5)1(6)7/h9-11,14-17,19,28,34H,5-8,12-13,18H2,1-4H3,(H,33,36)(H,35,39)(H,37,40);(H,6,7)/t28-;/m0./s1
• InChIKey: BGPZRLFXKPFZQQ-JCOPYZAKSA-N
• XLogP: 3.61
• TPSA: 204.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.78
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate?

The IUPAC name of 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate (CID 67268714) is 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate?

The canonical SMILES for 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1[nH]c(-c2cccc(C(=O)NS(C)(=O)=O)c2)c[nH+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate?

The InChIKey is BGPZRLFXKPFZQQ-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H39N5O6S.C2HF3O2/c1-5-23(38)12-7-6-8-13-28(35-30(39)18-25-20(2)34-27-15-14-24(43-3)17-26(25)27)31-33-19-29(36-31)21-10-9-11-22(16-21)32(40)37-44(4,41)42;3-2(4,5)1(6)7/h9-11,14-17,19,28,34H,5-8,12-13,18H2,1-4H3,(H,33,36)(H,35,39)(H,37,40);(H,6,7)/t28-;/m0./s1.

What are the key properties of 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate?

3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate has a molecular weight of 735.78 g/mol, XLogP of 3.61, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-1-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]-N-methylsulfonylbenzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).