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

C24H23FN4O4 — CID 59058929

IUPACethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate
SMILES[H]/N=C(\OCC)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C24H23FN4O4/c1-2-33-22(26)16-8-9-18(25)19-17(14-27-20(16)19)21(30)24(32)29-12-10-28(11-13-29)23(31)15-6-4-3-5-7-15/h3-9,14,26-27H,2,10-13H2,1H3/b26-22-
InChIKeyYKDYPLGDDDQFFA-ROMGYVFFSA-N
MW450.47 g/mol
LogP2.84
Rot. Bonds5

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

ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate (PubChem CID 59058929) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate.

Molecular Properties

Compound Nameethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate
PubChem CID59058929
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Nameethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate
SMILES[H]/N=C(\OCC)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C24H23FN4O4/c1-2-33-22(26)16-8-9-18(25)19-17(14-27-20(16)19)21(30)24(32)29-12-10-28(11-13-29)23(31)15-6-4-3-5-7-15/h3-9,14,26-27H,2,10-13H2,1H3/b26-22-
InChIKeyYKDYPLGDDDQFFA-ROMGYVFFSA-N
XLogP2.84
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate?
The IUPAC name of ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate (CID 59058929) is ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate.
What is the SMILES notation for ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate?
The canonical SMILES for ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate is [H]/N=C(\OCC)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate?
The InChIKey is YKDYPLGDDDQFFA-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-2-33-22(26)16-8-9-18(25)19-17(14-27-20(16)19)21(30)24(32)29-12-10-28(11-13-29)23(31)15-6-4-3-5-7-15/h3-9,14,26-27H,2,10-13H2,1H3/b26-22-.
What are the key properties of ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate?
ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate has a molecular weight of 450.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidate is sourced from PubChem (CID 59058929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).