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

C22H18FN3O5 — CID 22633087

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H18FN3O5/c23-16-7-6-14(22(30)31)18-17(16)15(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2,(H,30,31)
InChIKeyYGWDPXXUDQQHTL-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.17
Rot. Bonds4

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid (PubChem CID 22633087) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid
PubChem CID22633087
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H18FN3O5/c23-16-7-6-14(22(30)31)18-17(16)15(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2,(H,30,31)
InChIKeyYGWDPXXUDQQHTL-UHFFFAOYSA-N
XLogP2.17
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid (CID 22633087) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid is O=C(O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
The InChIKey is YGWDPXXUDQQHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5/c23-16-7-6-14(22(30)31)18-17(16)15(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2,(H,30,31).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid has a molecular weight of 423.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid is sourced from PubChem (CID 22633087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).