2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate

C34H34BrF3N4O4 — CID 67269366

IUPAC2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Br)cc12)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H33BrN4O2.C2HF3O2/c1-2-26(38)10-4-3-5-11-29(36-31(39)17-24-19-34-28-15-14-25(33)18-27(24)28)32-35-20-30(37-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-16,18-20,29,34H,2-5,10-11,17H2,1H3,(H,35,37)(H,36,39);(H,6,7)/t29-;/m0./s1
InChIKeyYJNZLVKFJFDJAO-JMAPEOGHSA-N
MW699.57 g/mol
LogP6.52
Rot. Bonds12

About 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate

2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate (PubChem CID 67269366) has the molecular formula C34H34BrF3N4O4 and a molecular weight of 699.57 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
PubChem CID67269366
Molecular FormulaC34H34BrF3N4O4
Molecular Weight699.57 g/mol
Exact Mass698.17
IUPAC Name2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Br)cc12)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H33BrN4O2.C2HF3O2/c1-2-26(38)10-4-3-5-11-29(36-31(39)17-24-19-34-28-15-14-25(33)18-27(24)28)32-35-20-30(37-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-16,18-20,29,34H,2-5,10-11,17H2,1H3,(H,35,37)(H,36,39);(H,6,7)/t29-;/m0./s1
InChIKeyYJNZLVKFJFDJAO-JMAPEOGHSA-N
XLogP6.52
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.57
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate (CID 67269366) is 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Br)cc12)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
The InChIKey is YJNZLVKFJFDJAO-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H33BrN4O2.C2HF3O2/c1-2-26(38)10-4-3-5-11-29(36-31(39)17-24-19-34-28-15-14-25(33)18-27(24)28)32-35-20-30(37-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-16,18-20,29,34H,2-5,10-11,17H2,1H3,(H,35,37)(H,36,39);(H,6,7)/t29-;/m0./s1.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate?
2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate has a molecular weight of 699.57 g/mol, XLogP of 6.52, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67269366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).