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

C23H21N3O6 — CID 18519750

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C23H21N3O6/c1-32-17-8-7-15(23(30)31)19-18(17)16(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3,(H,30,31)
InChIKeyWRHUXJHKXQCUCY-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.04
Rot. Bonds5

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid (PubChem CID 18519750) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
PubChem CID18519750
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C23H21N3O6/c1-32-17-8-7-15(23(30)31)19-18(17)16(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3,(H,30,31)
InChIKeyWRHUXJHKXQCUCY-UHFFFAOYSA-N
XLogP2.04
TPSA120.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 68901084
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-[(Z)-1-ethoxyprop-1-enyl]-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 171556913
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methoxy-4-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 58270141
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958728
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[4-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958774
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium
CID 164540519

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid (CID 18519750) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid is COc1ccc(C(=O)O)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid?
The InChIKey is WRHUXJHKXQCUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-32-17-8-7-15(23(30)31)19-18(17)16(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3,(H,30,31).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid has a molecular weight of 435.44 g/mol, XLogP of 2.04, 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-methoxy-1H-indole-7-carboxylic acid is sourced from PubChem (CID 18519750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).