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

C28H35F3N4O6 — CID 11592306

IUPACN-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(C(C)=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O4.C2HF3O2/c1-5-18(32)9-7-6-8-10-23(26-27-15-24(30-26)17(3)31)29-25(33)14-20-16(2)28-22-12-11-19(34-4)13-21(20)22;3-2(4,5)1(6)7/h11-13,15,23,28H,5-10,14H2,1-4H3,(H,27,30)(H,29,33);(H,6,7)/t23-;/m0./s1
InChIKeyPHFSQRBJHJIHLO-BQAIUKQQSA-N
MW580.60 g/mol
LogP5.37
Rot. Bonds13

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

N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11592306) has the molecular formula C28H35F3N4O6 and a molecular weight of 580.60 g/mol. Its IUPAC name is N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID11592306
Molecular FormulaC28H35F3N4O6
Molecular Weight580.60 g/mol
Exact Mass580.25
IUPAC NameN-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(C(C)=O)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O4.C2HF3O2/c1-5-18(32)9-7-6-8-10-23(26-27-15-24(30-26)17(3)31)29-25(33)14-20-16(2)28-22-12-11-19(34-4)13-21(20)22;3-2(4,5)1(6)7/h11-13,15,23,28H,5-10,14H2,1-4H3,(H,27,30)(H,29,33);(H,6,7)/t23-;/m0./s1
InChIKeyPHFSQRBJHJIHLO-BQAIUKQQSA-N
XLogP5.37
TPSA154.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 11592306) is N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(C(C)=O)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHFSQRBJHJIHLO-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H34N4O4.C2HF3O2/c1-5-18(32)9-7-6-8-10-23(26-27-15-24(30-26)17(3)31)29-25(33)14-20-16(2)28-22-12-11-19(34-4)13-21(20)22;3-2(4,5)1(6)7/h11-13,15,23,28H,5-10,14H2,1-4H3,(H,27,30)(H,29,33);(H,6,7)/t23-;/m0./s1.
What are the key properties of N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.60 g/mol, XLogP of 5.37, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-acetyl-1H-imidazol-2-yl)-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11592306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).