2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate

C29H30ClF3N4O4 — CID 67268694

About 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate

2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 67268694) has the molecular formula C29H30ClF3N4O4 and a molecular weight of 591.03 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate
• PubChem CID: 67268694
• Molecular Formula: C29H30ClF3N4O4
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.19
• IUPAC Name: 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate
• SMILES: CC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H29ClN4O2.C2HF3O2/c1-18(33)8-4-2-7-11-24(27-30-17-25(32-27)19-9-5-3-6-10-19)31-26(34)14-20-16-29-23-13-12-21(28)15-22(20)23;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,15-17,24,29H,2,4,7-8,11,14H2,1H3,(H,30,32)(H,31,34);(H,6,7)/t24-;/m0./s1
• InChIKey: DTLANTPILWKMBG-JIDHJSLPSA-N
• XLogP: 4.87
• TPSA: 132.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?

The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate (CID 67268694) is 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?

The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?

The InChIKey is DTLANTPILWKMBG-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H29ClN4O2.C2HF3O2/c1-18(33)8-4-2-7-11-24(27-30-17-25(32-27)19-9-5-3-6-10-19)31-26(34)14-20-16-29-23-13-12-21(28)15-22(20)23;3-2(4,5)1(6)7/h3,5-6,9-10,12-13,15-17,24,29H,2,4,7-8,11,14H2,1H3,(H,30,32)(H,31,34);(H,6,7)/t24-;/m0./s1.

What are the key properties of 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate?

2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 591.03 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).