2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]nonyl]acetamide;2,2,2-trifluoroacetic acid

C35H39F3N6O5 — CID 11650494

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-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(-c2ccc(-n3cccn3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N6O3.C2HF3O2/c1-4-25(40)9-6-5-7-10-30(37-32(41)20-27-22(2)36-29-16-15-26(42-3)19-28(27)29)33-34-21-31(38-33)23-11-13-24(14-12-23)39-18-8-17-35-39;3-2(4,5)1(6)7/h8,11-19,21,30,36H,4-7,9-10,20H2,1-3H3,(H,34,38)(H,37,41);(H,6,7)/t30-;/m0./s1
InChIKeyGTYARFWDYKVLKC-CZCBIWLKSA-N
MW680.73 g/mol
LogP7.02
Rot. Bonds14

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]nonyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11650494) has the molecular formula C35H39F3N6O5 and a molecular weight of 680.73 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]nonyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID11650494
Molecular FormulaC35H39F3N6O5
Molecular Weight680.73 g/mol
Exact Mass680.29
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-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(-c2ccc(-n3cccn3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N6O3.C2HF3O2/c1-4-25(40)9-6-5-7-10-30(37-32(41)20-27-22(2)36-29-16-15-26(42-3)19-28(27)29)33-34-21-31(38-33)23-11-13-24(14-12-23)39-18-8-17-35-39;3-2(4,5)1(6)7/h8,11-19,21,30,36H,4-7,9-10,20H2,1-3H3,(H,34,38)(H,37,41);(H,6,7)/t30-;/m0./s1
InChIKeyGTYARFWDYKVLKC-CZCBIWLKSA-N
XLogP7.02
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]nonyl]acetamide;2,2,2-trifluoroacetic acid (CID 11650494) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-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(-c2ccc(-n3cccn3)cc2)[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-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]nonyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GTYARFWDYKVLKC-CZCBIWLKSA-N. The full InChI is InChI=1S/C33H38N6O3.C2HF3O2/c1-4-25(40)9-6-5-7-10-30(37-32(41)20-27-22(2)36-29-16-15-26(42-3)19-28(27)29)33-34-21-31(38-33)23-11-13-24(14-12-23)39-18-8-17-35-39;3-2(4,5)1(6)7/h8,11-19,21,30,36H,4-7,9-10,20H2,1-3H3,(H,34,38)(H,37,41);(H,6,7)/t30-;/m0./s1.
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-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-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]nonyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 680.73 g/mol, XLogP of 7.02, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]nonyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11650494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).