methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate

C23H20FN3O5 — CID 59058891

IUPACmethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H20FN3O5/c1-32-23(31)15-7-8-17(24)18-16(13-25-19(15)18)20(28)22(30)27-11-9-26(10-12-27)21(29)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3
InChIKeyZVOYAFUJOZIYTH-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.26
Rot. Bonds4

About methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate

methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate (PubChem CID 59058891) has the molecular formula C23H20FN3O5 and a molecular weight of 437.43 g/mol. Its IUPAC name is methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate
PubChem CID59058891
Molecular FormulaC23H20FN3O5
Molecular Weight437.43 g/mol
Exact Mass437.14
IUPAC Namemethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H20FN3O5/c1-32-23(31)15-7-8-17(24)18-16(13-25-19(15)18)20(28)22(30)27-11-9-26(10-12-27)21(29)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3
InChIKeyZVOYAFUJOZIYTH-UHFFFAOYSA-N
XLogP2.26
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate (CID 59058891) is methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate is COC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate?
The InChIKey is ZVOYAFUJOZIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5/c1-32-23(31)15-7-8-17(24)18-16(13-25-19(15)18)20(28)22(30)27-11-9-26(10-12-27)21(29)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3.
What are the key properties of methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate?
methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate is sourced from PubChem (CID 59058891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).