2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid

C32H37F3N4O5 — CID 11700058

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N4O3.C2HF3O2/c1-4-22(35)13-9-6-10-14-27(30-31-19-28(34-30)21-11-7-5-8-12-21)33-29(36)18-24-20(2)32-26-16-15-23(37-3)17-25(24)26;3-2(4,5)1(6)7/h5,7-8,11-12,15-17,19,27,32H,4,6,9-10,13-14,18H2,1-3H3,(H,31,34)(H,33,36);(H,6,7)/t27-;/m0./s1
InChIKeyDUZAUKKCUYPMNN-YCBFMBTMSA-N
MW614.67 g/mol
LogP6.84
Rot. Bonds13

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11700058) has the molecular formula C32H37F3N4O5 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID11700058
Molecular FormulaC32H37F3N4O5
Molecular Weight614.67 g/mol
Exact Mass614.27
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N4O3.C2HF3O2/c1-4-22(35)13-9-6-10-14-27(30-31-19-28(34-30)21-11-7-5-8-12-21)33-29(36)18-24-20(2)32-26-16-15-23(37-3)17-25(24)26;3-2(4,5)1(6)7/h5,7-8,11-12,15-17,19,27,32H,4,6,9-10,13-14,18H2,1-3H3,(H,31,34)(H,33,36);(H,6,7)/t27-;/m0./s1
InChIKeyDUZAUKKCUYPMNN-YCBFMBTMSA-N
XLogP6.84
TPSA137.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid (CID 11700058) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is DUZAUKKCUYPMNN-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H36N4O3.C2HF3O2/c1-4-22(35)13-9-6-10-14-27(30-31-19-28(34-30)21-11-7-5-8-12-21)33-29(36)18-24-20(2)32-26-16-15-23(37-3)17-25(24)26;3-2(4,5)1(6)7/h5,7-8,11-12,15-17,19,27,32H,4,6,9-10,13-14,18H2,1-3H3,(H,31,34)(H,33,36);(H,6,7)/t27-;/m0./s1.
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.67 g/mol, XLogP of 6.84, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11700058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).