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

C23H21FN4O5 — CID 507866

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide
SMILESCONC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H21FN4O5/c1-33-26-21(30)15-7-8-17(24)18-16(13-25-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3,(H,26,30)
InChIKeyRSEWOUYXBIWYRX-UHFFFAOYSA-N
MW452.44 g/mol
LogP1.77
Rot. Bonds5

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide (PubChem CID 507866) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide
PubChem CID507866
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide
SMILESCONC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H21FN4O5/c1-33-26-21(30)15-7-8-17(24)18-16(13-25-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3,(H,26,30)
InChIKeyRSEWOUYXBIWYRX-UHFFFAOYSA-N
XLogP1.77
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxy-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide (CID 507866) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide is CONC(=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-methoxy-1H-indole-7-carboxamide?
The InChIKey is RSEWOUYXBIWYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-33-26-21(30)15-7-8-17(24)18-16(13-25-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3,(H,26,30).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methoxy-1H-indole-7-carboxamide is sourced from PubChem (CID 507866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).