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

C23H20FN3O5 — CID 18519757

IUPAC3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)ccc(F)c12
InChIInChI=1S/C23H20FN3O5/c1-13-12-26(21(29)14-5-3-2-4-6-14)9-10-27(13)22(30)20(28)16-11-25-19-15(23(31)32)7-8-17(24)18(16)19/h2-8,11,13,25H,9-10,12H2,1H3,(H,31,32)
InChIKeyMRLZGBVMLIFYSO-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.56
Rot. Bonds4

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

3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid (PubChem CID 18519757) has the molecular formula C23H20FN3O5 and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid
PubChem CID18519757
Molecular FormulaC23H20FN3O5
Molecular Weight437.43 g/mol
Exact Mass437.14
IUPAC Name3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)ccc(F)c12
InChIInChI=1S/C23H20FN3O5/c1-13-12-26(21(29)14-5-3-2-4-6-14)9-10-27(13)22(30)20(28)16-11-25-19-15(23(31)32)7-8-17(24)18(16)19/h2-8,11,13,25H,9-10,12H2,1H3,(H,31,32)
InChIKeyMRLZGBVMLIFYSO-UHFFFAOYSA-N
XLogP2.56
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.56
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-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid (CID 18519757) is 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)ccc(F)c12.
What is the InChIKey of 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
The InChIKey is MRLZGBVMLIFYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5/c1-13-12-26(21(29)14-5-3-2-4-6-14)9-10-27(13)22(30)20(28)16-11-25-19-15(23(31)32)7-8-17(24)18(16)19/h2-8,11,13,25H,9-10,12H2,1H3,(H,31,32).
What are the key properties of 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid?
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid has a molecular weight of 437.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid is sourced from PubChem (CID 18519757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).