3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one

C26H32FN4O3+ — CID 123518879

IUPAC3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=N2)CC1C
InChIInChI=1S/C26H32FN4O3/c1-5-34-13-10-24(32)30-12-11-29(15-18(30)4)26(33)22-16-31-23(19-6-8-20(27)9-7-19)14-21(17(2)3)25(31)28-22/h6-9,14,16-18H,5,10-13,15H2,1-4H3/q+1
InChIKeyJEWYFYLQIKEQSZ-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.96
Rot. Bonds7

About 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one

3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 123518879) has the molecular formula C26H32FN4O3+ and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
PubChem CID123518879
Molecular FormulaC26H32FN4O3+
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=N2)CC1C
InChIInChI=1S/C26H32FN4O3/c1-5-34-13-10-24(32)30-12-11-29(15-18(30)4)26(33)22-16-31-23(19-6-8-20(27)9-7-19)14-21(17(2)3)25(31)28-22/h6-9,14,16-18H,5,10-13,15H2,1-4H3/q+1
InChIKeyJEWYFYLQIKEQSZ-UHFFFAOYSA-N
XLogP2.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one (CID 123518879) is 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one is CCOCCC(=O)N1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(C)C)C3=N2)CC1C.
What is the InChIKey of 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is JEWYFYLQIKEQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN4O3/c1-5-34-13-10-24(32)30-12-11-29(15-18(30)4)26(33)22-16-31-23(19-6-8-20(27)9-7-19)14-21(17(2)3)25(31)28-22/h6-9,14,16-18H,5,10-13,15H2,1-4H3/q+1.
What are the key properties of 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 467.57 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 123518879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).