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

C23H21FN4O4 — CID 507868

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H21FN4O4/c1-25-21(30)15-7-8-17(24)18-16(13-26-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3,(H,25,30)
InChIKeyCYNYZJZATHHBED-UHFFFAOYSA-N
MW436.44 g/mol
LogP1.83
Rot. Bonds4

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (PubChem CID 507868) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
PubChem CID507868
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
SMILESCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H21FN4O4/c1-25-21(30)15-7-8-17(24)18-16(13-26-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3,(H,25,30)
InChIKeyCYNYZJZATHHBED-UHFFFAOYSA-N
XLogP1.83
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.83
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-N-methyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide (CID 507868) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide is CNC(=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-N-methyl-1H-indole-7-carboxamide?
The InChIKey is CYNYZJZATHHBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-25-21(30)15-7-8-17(24)18-16(13-26-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,26H,9-12H2,1H3,(H,25,30).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 1.83, 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-N-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 507868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).